GENERAL INFO

Title: 000081436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49963
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: -381.704307281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 -1.2105 0.2032 3.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7321 -50.5049 -53.5488 -0.2423 1.6338 -2.2300

JOB |

Energies

Energy Value Units
SCF Done: -381.704312046 Eh
Zero-point correction 0.158740 Eh
Thermal correction to Energy 0.167339 Eh
Thermal correction to Enthalpy 0.168284 Eh
Thermal correction to Gibbs Free Energy 0.124763 Eh
Sum of electronic and zero-point Energies -381.545572 Eh
Sum of electronic and thermal Energies -381.536973 Eh
Sum of electronic and thermal Enthalpies -381.536028 Eh
Sum of electronic and thermal Free Energies -381.579549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6097 1.4012 -0.3795 3.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9413 -49.5815 -54.6342 -1.7878 -1.3140 0.3117

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