GENERAL INFO

Title: 000136537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -521.592905706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5900 2.7216 -0.0003 2.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6131 -57.3984 -63.1510 -11.1286 0.0012 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -521.592906358 Eh
Zero-point correction 0.134278 Eh
Thermal correction to Energy 0.142917 Eh
Thermal correction to Enthalpy 0.143861 Eh
Thermal correction to Gibbs Free Energy 0.100184 Eh
Sum of electronic and zero-point Energies -521.458629 Eh
Sum of electronic and thermal Energies -521.449990 Eh
Sum of electronic and thermal Enthalpies -521.449045 Eh
Sum of electronic and thermal Free Energies -521.492722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5518 2.7296 0.0003 2.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3078 -57.8719 -63.1511 11.4068 0.0011 0.0000

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