GENERAL INFO

Title: 000073736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -343.642571884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5876 -0.0002 0.7399 5.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1102 -44.2774 -48.1545 0.0010 -0.8554 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -343.642589392 Eh
Zero-point correction 0.154048 Eh
Thermal correction to Energy 0.161690 Eh
Thermal correction to Enthalpy 0.162634 Eh
Thermal correction to Gibbs Free Energy 0.121870 Eh
Sum of electronic and zero-point Energies -343.488542 Eh
Sum of electronic and thermal Energies -343.480900 Eh
Sum of electronic and thermal Enthalpies -343.479956 Eh
Sum of electronic and thermal Free Energies -343.520719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5609 0.0000 0.9203 5.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6878 -44.2772 -48.2922 0.0001 -1.7334 0.0000

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