GENERAL INFO

Title: 000138845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71754
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: -495.877542791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3780 2.5045 -0.6164 2.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6002 -65.0825 -74.6589 2.5363 -0.6582 2.5915

JOB |

Energies

Energy Value Units
SCF Done: -495.877546850 Eh
Zero-point correction 0.176299 Eh
Thermal correction to Energy 0.186083 Eh
Thermal correction to Enthalpy 0.187027 Eh
Thermal correction to Gibbs Free Energy 0.140760 Eh
Sum of electronic and zero-point Energies -495.701248 Eh
Sum of electronic and thermal Energies -495.691464 Eh
Sum of electronic and thermal Enthalpies -495.690520 Eh
Sum of electronic and thermal Free Energies -495.736787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2807 2.5118 0.6382 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4107 -65.5095 -74.7137 -2.2956 -0.3731 -2.6234

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