GENERAL INFO

Title: 000215480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O
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: -651.949986786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0411 2.2484 2.5709 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7374 -89.2963 -93.2835 -4.9914 -1.0142 2.5042

JOB |

Energies

Energy Value Units
SCF Done: -651.949969433 Eh
Zero-point correction 0.280094 Eh
Thermal correction to Energy 0.296101 Eh
Thermal correction to Enthalpy 0.297045 Eh
Thermal correction to Gibbs Free Energy 0.236137 Eh
Sum of electronic and zero-point Energies -651.669876 Eh
Sum of electronic and thermal Energies -651.653868 Eh
Sum of electronic and thermal Enthalpies -651.652924 Eh
Sum of electronic and thermal Free Energies -651.713833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3138 2.1281 2.5482 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4749 -88.5319 -93.3171 -4.5405 -0.5897 2.5743

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