GENERAL INFO

Title: 000296550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2
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: -495.902666746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8384 -1.0682 0.0000 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3761 -66.7431 -72.9094 -7.1606 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -495.902668805 Eh
Zero-point correction 0.175394 Eh
Thermal correction to Energy 0.185448 Eh
Thermal correction to Enthalpy 0.186393 Eh
Thermal correction to Gibbs Free Energy 0.140218 Eh
Sum of electronic and zero-point Energies -495.727274 Eh
Sum of electronic and thermal Energies -495.717220 Eh
Sum of electronic and thermal Enthalpies -495.716276 Eh
Sum of electronic and thermal Free Energies -495.762451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8483 1.0315 0.0000 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1296 -66.8908 -72.9094 -7.0449 0.0004 -0.0005

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