GENERAL INFO

Title: 000067576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -445.446853605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4162 3.3639 -0.0009 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4192 -52.2386 -54.9674 5.2874 -0.0016 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -445.446874759 Eh
Zero-point correction 0.121890 Eh
Thermal correction to Energy 0.129843 Eh
Thermal correction to Enthalpy 0.130787 Eh
Thermal correction to Gibbs Free Energy 0.089307 Eh
Sum of electronic and zero-point Energies -445.324984 Eh
Sum of electronic and thermal Energies -445.317032 Eh
Sum of electronic and thermal Enthalpies -445.316087 Eh
Sum of electronic and thermal Free Energies -445.357568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5153 -3.3502 0.0009 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2196 -52.5702 -54.9678 -4.5934 0.0016 0.0001

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