GENERAL INFO

Title: 000013053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -651.920121247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8275 -0.1487 -1.5542 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4190 -75.9741 -66.8252 1.7278 7.2335 1.2793

JOB |

Energies

Energy Value Units
SCF Done: -651.920119330 Eh
Zero-point correction 0.152474 Eh
Thermal correction to Energy 0.164097 Eh
Thermal correction to Enthalpy 0.165042 Eh
Thermal correction to Gibbs Free Energy 0.112689 Eh
Sum of electronic and zero-point Energies -651.767646 Eh
Sum of electronic and thermal Energies -651.756022 Eh
Sum of electronic and thermal Enthalpies -651.755078 Eh
Sum of electronic and thermal Free Energies -651.807431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8109 1.5952 0.1322 4.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0225 -66.6790 -76.0958 -7.4199 -0.5407 -1.1079

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