GENERAL INFO

Title: 000293393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2
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: -576.782153984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7522 0.5855 -0.7737 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6244 -75.6555 -87.5376 5.8456 2.3889 -1.2076

JOB |

Energies

Energy Value Units
SCF Done: -576.782097412 Eh
Zero-point correction 0.278774 Eh
Thermal correction to Energy 0.292507 Eh
Thermal correction to Enthalpy 0.293452 Eh
Thermal correction to Gibbs Free Energy 0.238419 Eh
Sum of electronic and zero-point Energies -576.503323 Eh
Sum of electronic and thermal Energies -576.489590 Eh
Sum of electronic and thermal Enthalpies -576.488646 Eh
Sum of electronic and thermal Free Energies -576.543678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6923 0.7207 -0.7913 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9891 -76.7568 -87.4661 6.5875 2.1723 -1.4577

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