GENERAL INFO

Title: fenpropidin_CONF260_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466095
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C19H32N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -798.120465513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0728 -1.0830 -0.5300 12.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7411 -110.6936 -113.2846 -3.2234 -1.9996 0.5890

JOB |

Energies

Energy Value Units
SCF Done: -798.120465513 Eh
Zero-point correction 0.480311 Eh
Thermal correction to Energy 0.501142 Eh
Thermal correction to Enthalpy 0.502086 Eh
Thermal correction to Gibbs Free Energy 0.429247 Eh
Sum of electronic and zero-point Energies -797.640154 Eh
Sum of electronic and thermal Energies -797.619323 Eh
Sum of electronic and thermal Enthalpies -797.618379 Eh
Sum of electronic and thermal Free Energies -797.691219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0728 -1.0830 -0.5300 12.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7411 -110.6936 -113.2846 -3.2234 -1.9996 0.5890

JOB |

Energies

Energy Value Units
SCF Done: -798.120465513 Eh

Energy Value Units
HF -798.1204655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0728 -1.0830 -0.5300 12.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7411 -110.6936 -113.2846 -3.2234 -1.9996 0.5890

JOB |

Energies

Energy Value Units
SCF Done: -798.120465513 Eh

Energy Value Units
HF -798.1204655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0728 -1.0830 -0.5300 12.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7411 -110.6936 -113.2846 -3.2234 -1.9996 0.5890

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -798.170563242 Eh

Energy Value Units
HF -798.1705632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0208 -1.0788 -0.5203 12.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1916 -110.2143 -113.3019 -3.4527 -1.9293 0.5594

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