GENERAL INFO

Title: 000007261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4575
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: -381.747646926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3264 1.7835 -0.0108 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6240 -44.3394 -60.8928 -1.2112 0.0038 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -381.747639606 Eh
Zero-point correction 0.158253 Eh
Thermal correction to Energy 0.167619 Eh
Thermal correction to Enthalpy 0.168563 Eh
Thermal correction to Gibbs Free Energy 0.125193 Eh
Sum of electronic and zero-point Energies -381.589386 Eh
Sum of electronic and thermal Energies -381.580021 Eh
Sum of electronic and thermal Enthalpies -381.579076 Eh
Sum of electronic and thermal Free Energies -381.622447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3471 1.7796 0.0108 1.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6326 -44.4315 -60.8927 1.2367 0.0033 0.0222

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