GENERAL INFO

Title: 000011967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 O 2
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: -637.181990644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0810 3.0870 1.7581 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4153 -75.0460 -78.4554 5.1414 10.7164 0.0691

JOB |

Energies

Energy Value Units
SCF Done: -637.181982769 Eh
Zero-point correction 0.188606 Eh
Thermal correction to Energy 0.201060 Eh
Thermal correction to Enthalpy 0.202004 Eh
Thermal correction to Gibbs Free Energy 0.147375 Eh
Sum of electronic and zero-point Energies -636.993377 Eh
Sum of electronic and thermal Energies -636.980923 Eh
Sum of electronic and thermal Enthalpies -636.979979 Eh
Sum of electronic and thermal Free Energies -637.034608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0711 -3.0364 -1.8498 3.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9695 -75.2860 -78.3101 -4.0570 -10.5059 0.0984

Report data Creative Commons License
This HTML file Creative Commons License