GENERAL INFO

Title: 000266608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2
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: -725.459038100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4204 1.2198 -1.0579 3.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7634 -85.5237 -111.1659 -8.5516 2.4534 1.4267

JOB |

Energies

Energy Value Units
SCF Done: -725.459035577 Eh
Zero-point correction 0.236282 Eh
Thermal correction to Energy 0.249388 Eh
Thermal correction to Enthalpy 0.250332 Eh
Thermal correction to Gibbs Free Energy 0.196037 Eh
Sum of electronic and zero-point Energies -725.222754 Eh
Sum of electronic and thermal Energies -725.209648 Eh
Sum of electronic and thermal Enthalpies -725.208704 Eh
Sum of electronic and thermal Free Energies -725.262998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4313 1.1921 -1.0542 3.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7139 -85.6044 -111.2074 -8.5625 2.4213 1.2934

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