GENERAL INFO

Title: 000021507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14264
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: -381.750066827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5846 -1.1764 -0.0330 1.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3136 -40.8562 -57.7680 -0.4862 0.1615 -0.4866

JOB |

Energies

Energy Value Units
SCF Done: -381.750067253 Eh
Zero-point correction 0.157153 Eh
Thermal correction to Energy 0.165889 Eh
Thermal correction to Enthalpy 0.166833 Eh
Thermal correction to Gibbs Free Energy 0.123159 Eh
Sum of electronic and zero-point Energies -381.592914 Eh
Sum of electronic and thermal Energies -381.584179 Eh
Sum of electronic and thermal Enthalpies -381.583234 Eh
Sum of electronic and thermal Free Energies -381.626908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5834 1.1771 0.0571 1.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3672 -40.8317 -57.7787 0.5140 -0.1828 -0.0570

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