GENERAL INFO

Title: 000009921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 F 1 N 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: -846.643505639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4781 4.0254 0.1226 4.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5635 -105.7998 -120.8056 4.6128 0.1661 0.2796

JOB |

Energies

Energy Value Units
SCF Done: -846.643501065 Eh
Zero-point correction 0.244042 Eh
Thermal correction to Energy 0.258175 Eh
Thermal correction to Enthalpy 0.259119 Eh
Thermal correction to Gibbs Free Energy 0.203255 Eh
Sum of electronic and zero-point Energies -846.399459 Eh
Sum of electronic and thermal Energies -846.385326 Eh
Sum of electronic and thermal Enthalpies -846.384382 Eh
Sum of electronic and thermal Free Energies -846.440246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5052 4.0222 0.1204 4.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5411 -105.9066 -120.8053 4.3458 0.1675 0.2778

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