GENERAL INFO

Title: 000009600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 F 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -924.566369650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1680 2.1587 1.9930 5.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3475 -110.6306 -116.8090 -4.2502 -6.3305 -1.3346

JOB |

Energies

Energy Value Units
SCF Done: -924.566362320 Eh
Zero-point correction 0.317846 Eh
Thermal correction to Energy 0.338645 Eh
Thermal correction to Enthalpy 0.339589 Eh
Thermal correction to Gibbs Free Energy 0.263356 Eh
Sum of electronic and zero-point Energies -924.248517 Eh
Sum of electronic and thermal Energies -924.227717 Eh
Sum of electronic and thermal Enthalpies -924.226773 Eh
Sum of electronic and thermal Free Energies -924.303007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1711 2.4498 -1.6140 5.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2846 -111.6466 -115.8138 4.8205 -5.0730 2.3585

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