GENERAL INFO

Title: 000044963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 2
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: -727.073639924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6414 -1.9649 -1.9112 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7028 -87.7509 -100.7762 -0.6139 5.7588 -4.2037

JOB |

Energies

Energy Value Units
SCF Done: -727.073617937 Eh
Zero-point correction 0.281348 Eh
Thermal correction to Energy 0.299705 Eh
Thermal correction to Enthalpy 0.300649 Eh
Thermal correction to Gibbs Free Energy 0.232349 Eh
Sum of electronic and zero-point Energies -726.792270 Eh
Sum of electronic and thermal Energies -726.773913 Eh
Sum of electronic and thermal Enthalpies -726.772968 Eh
Sum of electronic and thermal Free Energies -726.841269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6605 1.8225 -2.0322 3.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5761 -87.2768 -101.8742 -1.1169 -4.3113 2.5407

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