GENERAL INFO

Title: 000084853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 1 N 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: -576.821533304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8423 -2.3412 2.1909 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6508 -65.7454 -73.3241 -8.6700 5.9642 2.4796

JOB |

Energies

Energy Value Units
SCF Done: -576.821526205 Eh
Zero-point correction 0.149175 Eh
Thermal correction to Energy 0.159496 Eh
Thermal correction to Enthalpy 0.160441 Eh
Thermal correction to Gibbs Free Energy 0.112510 Eh
Sum of electronic and zero-point Energies -576.672351 Eh
Sum of electronic and thermal Energies -576.662030 Eh
Sum of electronic and thermal Enthalpies -576.661086 Eh
Sum of electronic and thermal Free Energies -576.709016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5551 -3.0111 1.4800 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4213 -67.0624 -70.0840 -10.3922 3.1764 2.7884

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