GENERAL INFO

Title: 000082179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -495.906728487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8078 -3.4378 -0.1074 4.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1053 -70.1562 -72.8050 2.7736 0.2221 0.1021

JOB |

Energies

Energy Value Units
SCF Done: -495.906722425 Eh
Zero-point correction 0.179099 Eh
Thermal correction to Energy 0.187910 Eh
Thermal correction to Enthalpy 0.188855 Eh
Thermal correction to Gibbs Free Energy 0.145076 Eh
Sum of electronic and zero-point Energies -495.727624 Eh
Sum of electronic and thermal Energies -495.718812 Eh
Sum of electronic and thermal Enthalpies -495.717868 Eh
Sum of electronic and thermal Free Energies -495.761646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8733 3.3832 0.1115 4.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4849 -70.5207 -72.8004 -2.1062 -0.3226 0.1361

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