GENERAL INFO

Title: 000046122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31451
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: -727.088068467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2994 -1.5650 -2.4124 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0609 -86.6373 -102.3052 -2.6724 -5.3326 1.3951

JOB |

Energies

Energy Value Units
SCF Done: -727.088067660 Eh
Zero-point correction 0.281956 Eh
Thermal correction to Energy 0.299997 Eh
Thermal correction to Enthalpy 0.300942 Eh
Thermal correction to Gibbs Free Energy 0.235727 Eh
Sum of electronic and zero-point Energies -726.806112 Eh
Sum of electronic and thermal Energies -726.788070 Eh
Sum of electronic and thermal Enthalpies -726.787126 Eh
Sum of electronic and thermal Free Energies -726.852340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2293 -1.6963 -2.3295 2.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3497 -86.5007 -101.9198 -3.2541 -5.5695 0.7766

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