GENERAL INFO

Title: 000012886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 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: -769.560286686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3624 -1.9928 0.0138 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5593 -106.9835 -94.5985 -12.3431 0.0657 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -769.560284699 Eh
Zero-point correction 0.222893 Eh
Thermal correction to Energy 0.236285 Eh
Thermal correction to Enthalpy 0.237229 Eh
Thermal correction to Gibbs Free Energy 0.181854 Eh
Sum of electronic and zero-point Energies -769.337392 Eh
Sum of electronic and thermal Energies -769.324000 Eh
Sum of electronic and thermal Enthalpies -769.323056 Eh
Sum of electronic and thermal Free Energies -769.378431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3529 1.9945 0.0132 2.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3332 -107.1348 -94.5984 -11.9023 -0.0630 0.0007

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