GENERAL INFO

Title: 000295066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185763
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: -651.978110655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9269 3.8291 0.7020 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4445 -84.7129 -95.0358 -5.4389 -0.8700 1.3016

JOB |

Energies

Energy Value Units
SCF Done: -651.978106777 Eh
Zero-point correction 0.278644 Eh
Thermal correction to Energy 0.295518 Eh
Thermal correction to Enthalpy 0.296463 Eh
Thermal correction to Gibbs Free Energy 0.232814 Eh
Sum of electronic and zero-point Energies -651.699463 Eh
Sum of electronic and thermal Energies -651.682588 Eh
Sum of electronic and thermal Enthalpies -651.681644 Eh
Sum of electronic and thermal Free Energies -651.745292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9902 3.8395 0.4052 4.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9118 -84.6850 -95.1928 -4.7922 -0.0736 0.4141

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