GENERAL INFO

Title: 000038499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -840.813050175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6030 -2.8751 0.0000 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3990 -103.3989 -122.9724 9.1759 -0.0062 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -840.812979433 Eh
Zero-point correction 0.274175 Eh
Thermal correction to Energy 0.289439 Eh
Thermal correction to Enthalpy 0.290383 Eh
Thermal correction to Gibbs Free Energy 0.231713 Eh
Sum of electronic and zero-point Energies -840.538804 Eh
Sum of electronic and thermal Energies -840.523541 Eh
Sum of electronic and thermal Enthalpies -840.522597 Eh
Sum of electronic and thermal Free Energies -840.581266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7408 2.6940 0.0004 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7508 -104.3752 -122.9715 8.6914 0.0057 -0.0069

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