GENERAL INFO

Title: 000164868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 3 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: -877.745538080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8662 2.9868 0.8967 3.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2474 -116.4502 -101.8672 -0.7043 -5.1239 7.5443

JOB |

Energies

Energy Value Units
SCF Done: -877.745530236 Eh
Zero-point correction 0.221887 Eh
Thermal correction to Energy 0.238831 Eh
Thermal correction to Enthalpy 0.239775 Eh
Thermal correction to Gibbs Free Energy 0.177199 Eh
Sum of electronic and zero-point Energies -877.523643 Eh
Sum of electronic and thermal Energies -877.506699 Eh
Sum of electronic and thermal Enthalpies -877.505755 Eh
Sum of electronic and thermal Free Energies -877.568331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8724 3.0118 0.8015 3.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9434 -115.6361 -102.9410 -1.6030 -4.1186 7.9621

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