GENERAL INFO

Title: 000107237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85304
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: -381.684823126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1796 -0.3565 -0.8379 0.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9201 -51.0606 -51.5939 3.4192 4.9889 -0.3264

JOB |

Energies

Energy Value Units
SCF Done: -381.684830149 Eh
Zero-point correction 0.154382 Eh
Thermal correction to Energy 0.164835 Eh
Thermal correction to Enthalpy 0.165779 Eh
Thermal correction to Gibbs Free Energy 0.118822 Eh
Sum of electronic and zero-point Energies -381.530449 Eh
Sum of electronic and thermal Energies -381.519995 Eh
Sum of electronic and thermal Enthalpies -381.519051 Eh
Sum of electronic and thermal Free Energies -381.566008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1798 0.2636 0.8718 0.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8410 -51.2019 -51.6721 -3.6501 -5.0402 -0.4411

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