GENERAL INFO

Title: 000224133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2
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: -648.099443956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8161 -3.6685 -2.8764 4.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9104 -95.1780 -96.7693 -3.1244 1.9584 -11.3682

JOB |

Energies

Energy Value Units
SCF Done: -648.099438719 Eh
Zero-point correction 0.198761 Eh
Thermal correction to Energy 0.211427 Eh
Thermal correction to Enthalpy 0.212371 Eh
Thermal correction to Gibbs Free Energy 0.160038 Eh
Sum of electronic and zero-point Energies -647.900678 Eh
Sum of electronic and thermal Energies -647.888012 Eh
Sum of electronic and thermal Enthalpies -647.887068 Eh
Sum of electronic and thermal Free Energies -647.939401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7925 -3.4755 3.1127 4.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9860 -93.7550 -98.4003 3.2368 1.8474 11.3434

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