GENERAL INFO

Title: 000047548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31260
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: -727.047671604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1050 0.3861 0.5972 1.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9166 -86.8324 -92.8827 1.4801 1.6861 -1.9092

JOB |

Energies

Energy Value Units
SCF Done: -727.047668586 Eh
Zero-point correction 0.284139 Eh
Thermal correction to Energy 0.300788 Eh
Thermal correction to Enthalpy 0.301732 Eh
Thermal correction to Gibbs Free Energy 0.238359 Eh
Sum of electronic and zero-point Energies -726.763529 Eh
Sum of electronic and thermal Energies -726.746880 Eh
Sum of electronic and thermal Enthalpies -726.745936 Eh
Sum of electronic and thermal Free Energies -726.809310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 -0.3682 0.5952 1.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6161 -86.7551 -92.9308 1.1637 -1.5576 1.8197

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