GENERAL INFO

Title: 000141061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73655
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: -381.633162724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2676 0.0000 -1.2705 4.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5633 -53.6141 -51.0358 0.0001 3.0111 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -381.633138547 Eh
Zero-point correction 0.160195 Eh
Thermal correction to Energy 0.166750 Eh
Thermal correction to Enthalpy 0.167694 Eh
Thermal correction to Gibbs Free Energy 0.129645 Eh
Sum of electronic and zero-point Energies -381.472944 Eh
Sum of electronic and thermal Energies -381.466389 Eh
Sum of electronic and thermal Enthalpies -381.465445 Eh
Sum of electronic and thermal Free Energies -381.503494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2879 0.0000 -1.2001 4.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3407 -53.6142 -50.9529 -0.0001 2.9218 0.0000

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