GENERAL INFO

Title: 000068256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -381.702751406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8578 -0.0455 0.0674 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0063 -45.8536 -57.1962 3.0364 0.1614 0.0863

JOB |

Energies

Energy Value Units
SCF Done: -381.702748555 Eh
Zero-point correction 0.158562 Eh
Thermal correction to Energy 0.167592 Eh
Thermal correction to Enthalpy 0.168536 Eh
Thermal correction to Gibbs Free Energy 0.124841 Eh
Sum of electronic and zero-point Energies -381.544187 Eh
Sum of electronic and thermal Energies -381.535157 Eh
Sum of electronic and thermal Enthalpies -381.534213 Eh
Sum of electronic and thermal Free Energies -381.577908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8600 0.0384 0.0396 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3208 -45.8133 -57.2047 3.0711 0.0268 0.0629

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