GENERAL INFO

Title: Fenpyroximate_Z_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346438
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H27N3O4
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: -1396.34918451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1477 -1.5477 1.2165 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2272 -175.7897 -177.6283 -7.5855 9.1397 -1.2048

JOB |

Energies

Energy Value Units
SCF Done: -1396.34918451 Eh
Zero-point correction 0.471406 Eh
Thermal correction to Energy 0.501647 Eh
Thermal correction to Enthalpy 0.502591 Eh
Thermal correction to Gibbs Free Energy 0.406797 Eh
Sum of electronic and zero-point Energies -1395.877779 Eh
Sum of electronic and thermal Energies -1395.847537 Eh
Sum of electronic and thermal Enthalpies -1395.846593 Eh
Sum of electronic and thermal Free Energies -1395.942387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1477 -1.5477 1.2165 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2272 -175.7897 -177.6283 -7.5855 9.1397 -1.2048

JOB |

Energies

Energy Value Units
SCF Done: -1396.34918451 Eh

Energy Value Units
HF -1396.3491845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1477 -1.5477 1.2165 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2272 -175.7897 -177.6283 -7.5855 9.1397 -1.2048

JOB |

Energies

Energy Value Units
SCF Done: -1396.34918451 Eh

Energy Value Units
HF -1396.3491845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1477 -1.5477 1.2165 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2272 -175.7897 -177.6283 -7.5855 9.1397 -1.2048

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1396.44710312 Eh

Energy Value Units
HF -1396.4471031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 -1.4870 1.2092 1.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0715 -175.5932 -177.3554 -7.3694 9.2361 -0.9832

Report data Creative Commons License
This HTML file Creative Commons License