GENERAL INFO

Title: 000009463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -638.133332903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 2.4315 -1.8948 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8590 -72.5331 -86.6952 -9.4724 11.0614 1.4600

JOB |

Energies

Energy Value Units
SCF Done: -638.133320717 Eh
Zero-point correction 0.196779 Eh
Thermal correction to Energy 0.208518 Eh
Thermal correction to Enthalpy 0.209462 Eh
Thermal correction to Gibbs Free Energy 0.157847 Eh
Sum of electronic and zero-point Energies -637.936542 Eh
Sum of electronic and thermal Energies -637.924803 Eh
Sum of electronic and thermal Enthalpies -637.923859 Eh
Sum of electronic and thermal Free Energies -637.975473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 2.4897 -1.8176 3.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7628 -72.5910 -86.8931 -9.3167 10.3285 2.0556

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