GENERAL INFO

Title: 000109959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 N 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: -839.612041540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5345 3.2853 -0.0005 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4281 -109.7479 -129.5306 -9.6456 0.0032 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -839.612041397 Eh
Zero-point correction 0.252925 Eh
Thermal correction to Energy 0.267091 Eh
Thermal correction to Enthalpy 0.268035 Eh
Thermal correction to Gibbs Free Energy 0.212106 Eh
Sum of electronic and zero-point Energies -839.359117 Eh
Sum of electronic and thermal Energies -839.344951 Eh
Sum of electronic and thermal Enthalpies -839.344006 Eh
Sum of electronic and thermal Free Energies -839.399935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5236 3.2937 0.0005 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3755 -109.9314 -129.5306 9.6810 0.0023 0.0032

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