GENERAL INFO

Title: 000184237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 1
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: -651.895203832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5835 0.2799 3.1003 4.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7962 -91.7604 -89.9002 -4.8706 2.9805 1.1144

JOB |

Energies

Energy Value Units
SCF Done: -651.895192677 Eh
Zero-point correction 0.276657 Eh
Thermal correction to Energy 0.292871 Eh
Thermal correction to Enthalpy 0.293815 Eh
Thermal correction to Gibbs Free Energy 0.232599 Eh
Sum of electronic and zero-point Energies -651.618536 Eh
Sum of electronic and thermal Energies -651.602322 Eh
Sum of electronic and thermal Enthalpies -651.601378 Eh
Sum of electronic and thermal Free Energies -651.662594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5826 -0.6618 -3.0427 4.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5219 -91.0641 -89.8687 3.6238 -3.4460 0.7575

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