GENERAL INFO

Title: 000263741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2
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: -686.128976237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7514 2.4544 -2.6017 7.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4600 -104.9579 -92.4819 5.1383 -5.8084 0.8911

JOB |

Energies

Energy Value Units
SCF Done: -686.128939370 Eh
Zero-point correction 0.201864 Eh
Thermal correction to Energy 0.216288 Eh
Thermal correction to Enthalpy 0.217232 Eh
Thermal correction to Gibbs Free Energy 0.159790 Eh
Sum of electronic and zero-point Energies -685.927075 Eh
Sum of electronic and thermal Energies -685.912651 Eh
Sum of electronic and thermal Enthalpies -685.911707 Eh
Sum of electronic and thermal Free Energies -685.969149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9183 -3.0135 1.1944 7.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4285 -95.2393 -101.7148 5.3538 -4.1143 6.6499

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