GENERAL INFO

Title: 000127904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -654.371667364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5278 -0.2210 1.6021 4.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3067 -76.4635 -78.8245 -3.2859 -1.0362 0.3886

JOB |

Energies

Energy Value Units
SCF Done: -654.371694551 Eh
Zero-point correction 0.197241 Eh
Thermal correction to Energy 0.210581 Eh
Thermal correction to Enthalpy 0.211525 Eh
Thermal correction to Gibbs Free Energy 0.156863 Eh
Sum of electronic and zero-point Energies -654.174453 Eh
Sum of electronic and thermal Energies -654.161114 Eh
Sum of electronic and thermal Enthalpies -654.160170 Eh
Sum of electronic and thermal Free Energies -654.214832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7179 -0.6505 -0.6581 4.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3124 -77.3948 -77.0544 3.5492 -2.8278 -1.3461

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