GENERAL INFO

Title: 000292255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2
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: -344.861098936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 2.5582 -0.1141 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4808 -48.8285 -50.5116 -3.6607 0.0923 0.2697

JOB |

Energies

Energy Value Units
SCF Done: -344.861091641 Eh
Zero-point correction 0.175997 Eh
Thermal correction to Energy 0.184702 Eh
Thermal correction to Enthalpy 0.185646 Eh
Thermal correction to Gibbs Free Energy 0.142570 Eh
Sum of electronic and zero-point Energies -344.685094 Eh
Sum of electronic and thermal Energies -344.676390 Eh
Sum of electronic and thermal Enthalpies -344.675446 Eh
Sum of electronic and thermal Free Energies -344.718522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 2.5590 -0.0984 2.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5279 -48.8884 -50.5064 -3.6454 0.1310 0.2495

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