GENERAL INFO

Title: 000075317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49150
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: -381.720418266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9033 1.4756 0.0801 3.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4986 -45.2150 -55.3355 2.0713 0.1460 0.6505

JOB |

Energies

Energy Value Units
SCF Done: -381.720419872 Eh
Zero-point correction 0.161931 Eh
Thermal correction to Energy 0.169155 Eh
Thermal correction to Enthalpy 0.170099 Eh
Thermal correction to Gibbs Free Energy 0.130381 Eh
Sum of electronic and zero-point Energies -381.558489 Eh
Sum of electronic and thermal Energies -381.551265 Eh
Sum of electronic and thermal Enthalpies -381.550321 Eh
Sum of electronic and thermal Free Energies -381.590039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8853 -1.5111 0.0663 3.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9547 -45.3090 -55.3486 2.4418 -0.1431 -0.5361

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