GENERAL INFO

Title: 000259726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N2O
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: -653.025205460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0118 1.3649 2.6558 3.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1087 -96.1334 -93.7581 4.1870 -1.4594 -5.2738

JOB |

Energies

Energy Value Units
SCF Done: -653.025169282 Eh
Zero-point correction 0.297615 Eh
Thermal correction to Energy 0.315376 Eh
Thermal correction to Enthalpy 0.316320 Eh
Thermal correction to Gibbs Free Energy 0.249207 Eh
Sum of electronic and zero-point Energies -652.727554 Eh
Sum of electronic and thermal Energies -652.709793 Eh
Sum of electronic and thermal Enthalpies -652.708849 Eh
Sum of electronic and thermal Free Energies -652.775962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8401 2.1337 2.1633 3.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4590 -97.3065 -91.0975 5.6852 -2.3059 -4.4277

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