GENERAL INFO

Title: 000009946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 F 1 O 1
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: -484.703672918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0696 -2.5672 -0.1252 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1544 -52.7898 -66.2195 -5.3123 4.4694 0.3496

JOB |

Energies

Energy Value Units
SCF Done: -484.703673832 Eh
Zero-point correction 0.149607 Eh
Thermal correction to Energy 0.159276 Eh
Thermal correction to Enthalpy 0.160220 Eh
Thermal correction to Gibbs Free Energy 0.112651 Eh
Sum of electronic and zero-point Energies -484.554067 Eh
Sum of electronic and thermal Energies -484.544398 Eh
Sum of electronic and thermal Enthalpies -484.543454 Eh
Sum of electronic and thermal Free Energies -484.591023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0280 2.4973 -0.6764 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5165 -53.3979 -65.5901 -5.7577 -3.0518 -3.1524

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