GENERAL INFO

Title: 000068308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43597
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: -381.703140644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4858 -0.0425 0.0980 0.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1567 -48.4433 -57.1702 4.2439 0.1034 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -381.703141601 Eh
Zero-point correction 0.158164 Eh
Thermal correction to Energy 0.166591 Eh
Thermal correction to Enthalpy 0.167535 Eh
Thermal correction to Gibbs Free Energy 0.124968 Eh
Sum of electronic and zero-point Energies -381.544977 Eh
Sum of electronic and thermal Energies -381.536551 Eh
Sum of electronic and thermal Enthalpies -381.535606 Eh
Sum of electronic and thermal Free Energies -381.578173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4885 -0.0381 0.0859 0.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3175 -48.3720 -57.1786 4.2993 -0.1137 -0.0303

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