GENERAL INFO

Title: 000057775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35748
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: -727.081720829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4994 -1.3910 4.1052 6.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8856 -93.1296 -93.4075 -4.1742 -15.2174 -6.5567

JOB |

Energies

Energy Value Units
SCF Done: -727.081689824 Eh
Zero-point correction 0.284561 Eh
Thermal correction to Energy 0.301899 Eh
Thermal correction to Enthalpy 0.302843 Eh
Thermal correction to Gibbs Free Energy 0.236137 Eh
Sum of electronic and zero-point Energies -726.797129 Eh
Sum of electronic and thermal Energies -726.779791 Eh
Sum of electronic and thermal Enthalpies -726.778846 Eh
Sum of electronic and thermal Free Energies -726.845553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4705 3.7885 2.1659 6.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7899 -86.8162 -100.4938 6.5982 13.9214 0.1676

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