GENERAL INFO

Title: 000017593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11606
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: -381.740541921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2158 -2.9052 -0.0003 3.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2242 -43.9282 -60.8306 -1.2742 -0.0140 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -381.740551230 Eh
Zero-point correction 0.157518 Eh
Thermal correction to Energy 0.166622 Eh
Thermal correction to Enthalpy 0.167567 Eh
Thermal correction to Gibbs Free Energy 0.124570 Eh
Sum of electronic and zero-point Energies -381.583033 Eh
Sum of electronic and thermal Energies -381.573929 Eh
Sum of electronic and thermal Enthalpies -381.572985 Eh
Sum of electronic and thermal Free Energies -381.615981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1073 -2.9483 0.0003 3.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3035 -44.3701 -60.8305 1.2558 -0.0143 0.0063

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