GENERAL INFO

Title: 000118425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108584
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: -381.742252141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1327 -2.2289 0.4234 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6436 -46.0008 -57.9572 -6.9091 -0.2524 -1.3124

JOB |

Energies

Energy Value Units
SCF Done: -381.742258896 Eh
Zero-point correction 0.158797 Eh
Thermal correction to Energy 0.167650 Eh
Thermal correction to Enthalpy 0.168595 Eh
Thermal correction to Gibbs Free Energy 0.124682 Eh
Sum of electronic and zero-point Energies -381.583462 Eh
Sum of electronic and thermal Energies -381.574609 Eh
Sum of electronic and thermal Enthalpies -381.573664 Eh
Sum of electronic and thermal Free Energies -381.617577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0480 -2.2948 -0.2569 2.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3299 -46.6888 -58.0572 7.2110 -0.9720 0.1712

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