GENERAL INFO

Title: 000142779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76106
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: -840.819216318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0798 -2.4301 1.9781 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8363 -118.6661 -117.4000 6.1026 -4.7969 -11.8199

JOB |

Energies

Energy Value Units
SCF Done: -840.819240821 Eh
Zero-point correction 0.275066 Eh
Thermal correction to Energy 0.290764 Eh
Thermal correction to Enthalpy 0.291709 Eh
Thermal correction to Gibbs Free Energy 0.230381 Eh
Sum of electronic and zero-point Energies -840.544174 Eh
Sum of electronic and thermal Energies -840.528476 Eh
Sum of electronic and thermal Enthalpies -840.527532 Eh
Sum of electronic and thermal Free Energies -840.588859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0724 3.1127 -0.3822 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7979 -106.2382 -129.9165 7.6913 -0.8866 0.4211

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