GENERAL INFO

Title: 000182642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -956.044264973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3862 -0.0263 -0.2176 0.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4061 -152.3058 -132.4844 -16.8707 -4.8587 -8.5092

JOB |

Energies

Energy Value Units
SCF Done: -956.044202947 Eh
Zero-point correction 0.313028 Eh
Thermal correction to Energy 0.330551 Eh
Thermal correction to Enthalpy 0.331495 Eh
Thermal correction to Gibbs Free Energy 0.265603 Eh
Sum of electronic and zero-point Energies -955.731175 Eh
Sum of electronic and thermal Energies -955.713652 Eh
Sum of electronic and thermal Enthalpies -955.712708 Eh
Sum of electronic and thermal Free Energies -955.778600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3748 -0.1002 0.2164 0.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0486 -147.7447 -131.3924 19.3867 -4.7173 6.3935

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