GENERAL INFO

Title: 000101342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 F 1 N 1 O 2
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: -688.871540068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7972 -1.2882 -0.5003 3.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6233 -87.8669 -81.0489 10.5150 2.1498 5.0797

JOB |

Energies

Energy Value Units
SCF Done: -688.871539882 Eh
Zero-point correction 0.136963 Eh
Thermal correction to Energy 0.147969 Eh
Thermal correction to Enthalpy 0.148914 Eh
Thermal correction to Gibbs Free Energy 0.099177 Eh
Sum of electronic and zero-point Energies -688.734577 Eh
Sum of electronic and thermal Energies -688.723571 Eh
Sum of electronic and thermal Enthalpies -688.722626 Eh
Sum of electronic and thermal Free Energies -688.772363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8223 1.2450 0.4677 3.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8108 -87.2515 -81.2004 -10.8424 -1.8983 5.2870

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