GENERAL INFO

Title: 000163601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100949
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: -727.050780465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7477 6.3565 -3.4737 7.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2987 -100.6547 -99.2823 6.8228 -4.4351 4.8233

JOB |

Energies

Energy Value Units
SCF Done: -727.050802502 Eh
Zero-point correction 0.282667 Eh
Thermal correction to Energy 0.299328 Eh
Thermal correction to Enthalpy 0.300272 Eh
Thermal correction to Gibbs Free Energy 0.238159 Eh
Sum of electronic and zero-point Energies -726.768136 Eh
Sum of electronic and thermal Energies -726.751474 Eh
Sum of electronic and thermal Enthalpies -726.750530 Eh
Sum of electronic and thermal Free Energies -726.812644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6946 7.2415 -0.3380 7.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2454 -104.7213 -95.4791 -8.3194 0.0569 -0.4897

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