GENERAL INFO

Title: 000077511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 F 1 O 4
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: -707.797403242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1482 -1.4081 -0.0002 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7027 -74.9472 -73.3772 18.9811 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -707.797406945 Eh
Zero-point correction 0.117439 Eh
Thermal correction to Energy 0.128651 Eh
Thermal correction to Enthalpy 0.129595 Eh
Thermal correction to Gibbs Free Energy 0.078938 Eh
Sum of electronic and zero-point Energies -707.679968 Eh
Sum of electronic and thermal Energies -707.668756 Eh
Sum of electronic and thermal Enthalpies -707.667812 Eh
Sum of electronic and thermal Free Energies -707.718469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1082 -1.4397 -0.0002 1.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6052 -75.9407 -73.3773 18.6981 0.0004 -0.0004

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