GENERAL INFO

Title: 000274571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2
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: -956.114532816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1777 0.2314 -0.0010 2.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1733 -118.4530 -149.6826 2.8773 0.2766 0.2264

JOB |

Energies

Energy Value Units
SCF Done: -956.114475480 Eh
Zero-point correction 0.311616 Eh
Thermal correction to Energy 0.330571 Eh
Thermal correction to Enthalpy 0.331515 Eh
Thermal correction to Gibbs Free Energy 0.261843 Eh
Sum of electronic and zero-point Energies -955.802859 Eh
Sum of electronic and thermal Energies -955.783904 Eh
Sum of electronic and thermal Enthalpies -955.782960 Eh
Sum of electronic and thermal Free Energies -955.852632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1654 0.3258 0.0076 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2336 -118.6825 -149.6845 2.0300 -0.0016 -0.0403

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