GENERAL INFO

Title: 000114764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 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: -800.326486666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5296 -109.3473 -120.6270 11.0508 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -800.326489764 Eh
Zero-point correction 0.223566 Eh
Thermal correction to Energy 0.236829 Eh
Thermal correction to Enthalpy 0.237774 Eh
Thermal correction to Gibbs Free Energy 0.183701 Eh
Sum of electronic and zero-point Energies -800.102924 Eh
Sum of electronic and thermal Energies -800.089660 Eh
Sum of electronic and thermal Enthalpies -800.088716 Eh
Sum of electronic and thermal Free Energies -800.142789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4401 -109.4368 -120.6270 10.9494 0.0001 -0.0005

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