GENERAL INFO

Title: fenpropidin_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432351
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H31N
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -797.726452247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -0.0985 0.3856 0.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5156 -124.1847 -131.7480 -0.2268 1.7439 -1.1204

JOB |

Energies

Energy Value Units
SCF Done: -797.726452247 Eh
Zero-point correction 0.465098 Eh
Thermal correction to Energy 0.485548 Eh
Thermal correction to Enthalpy 0.486492 Eh
Thermal correction to Gibbs Free Energy 0.415549 Eh
Sum of electronic and zero-point Energies -797.261355 Eh
Sum of electronic and thermal Energies -797.240905 Eh
Sum of electronic and thermal Enthalpies -797.239960 Eh
Sum of electronic and thermal Free Energies -797.310903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -0.0985 0.3856 0.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5157 -124.1847 -131.7480 -0.2268 1.7439 -1.1204

JOB |

Energies

Energy Value Units
SCF Done: -797.726452247 Eh

Energy Value Units
HF -797.7264522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -0.0985 0.3856 0.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5156 -124.1847 -131.7480 -0.2268 1.7439 -1.1204

JOB |

Energies

Energy Value Units
SCF Done: -797.726452247 Eh

Energy Value Units
HF -797.7264522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -0.0985 0.3856 0.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5156 -124.1847 -131.7480 -0.2268 1.7439 -1.1204

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -797.776261639 Eh

Energy Value Units
HF -797.7762616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6227 -0.1005 0.3527 0.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5506 -124.3074 -131.4713 -0.2422 1.7019 -1.1003

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