GENERAL INFO

Title: 000068022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40739
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: -445.459380484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8031 -1.3809 0.2222 1.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3530 -46.6092 -50.8261 -4.3647 1.0497 1.5955

JOB |

Energies

Energy Value Units
SCF Done: -445.459385612 Eh
Zero-point correction 0.121977 Eh
Thermal correction to Energy 0.130001 Eh
Thermal correction to Enthalpy 0.130945 Eh
Thermal correction to Gibbs Free Energy 0.088731 Eh
Sum of electronic and zero-point Energies -445.337408 Eh
Sum of electronic and thermal Energies -445.329385 Eh
Sum of electronic and thermal Enthalpies -445.328440 Eh
Sum of electronic and thermal Free Energies -445.370654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7183 1.3069 0.6141 1.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8839 -45.6633 -51.2313 -2.8254 -1.9171 0.0064

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