GENERAL INFO

Title: 000198595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119306
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: -956.090264648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0054 2.7407 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8648 -105.0972 -153.5782 8.1933 0.0253 0.0956

JOB |

Energies

Energy Value Units
SCF Done: -956.090250268 Eh
Zero-point correction 0.314751 Eh
Thermal correction to Energy 0.331809 Eh
Thermal correction to Enthalpy 0.332753 Eh
Thermal correction to Gibbs Free Energy 0.270132 Eh
Sum of electronic and zero-point Energies -955.775500 Eh
Sum of electronic and thermal Energies -955.758441 Eh
Sum of electronic and thermal Enthalpies -955.757497 Eh
Sum of electronic and thermal Free Energies -955.820118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -2.7408 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6918 -105.2700 -153.4496 -8.3354 0.0006 -0.0006

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