GENERAL INFO

Title: 000015516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 1 N 2 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: -553.651219812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2237 -1.8533 0.0011 4.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0883 -59.6740 -65.3106 -3.3498 -0.0048 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -553.651215488 Eh
Zero-point correction 0.110976 Eh
Thermal correction to Energy 0.119449 Eh
Thermal correction to Enthalpy 0.120394 Eh
Thermal correction to Gibbs Free Energy 0.077802 Eh
Sum of electronic and zero-point Energies -553.540240 Eh
Sum of electronic and thermal Energies -553.531766 Eh
Sum of electronic and thermal Enthalpies -553.530822 Eh
Sum of electronic and thermal Free Energies -553.573413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2415 1.8123 0.0011 4.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3705 -59.6268 -65.3106 -3.5297 0.0043 0.0001

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