GENERAL INFO

Title: 000018490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13487
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: -727.068874870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8455 0.5435 -2.9903 3.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5797 -90.2290 -99.8874 -1.4723 9.0986 3.2130

JOB |

Energies

Energy Value Units
SCF Done: -727.068869486 Eh
Zero-point correction 0.283082 Eh
Thermal correction to Energy 0.300171 Eh
Thermal correction to Enthalpy 0.301115 Eh
Thermal correction to Gibbs Free Energy 0.237130 Eh
Sum of electronic and zero-point Energies -726.785787 Eh
Sum of electronic and thermal Energies -726.768698 Eh
Sum of electronic and thermal Enthalpies -726.767754 Eh
Sum of electronic and thermal Free Energies -726.831740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 -0.6007 -2.9919 3.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0274 -90.2819 -100.1155 -1.3754 -8.5934 -3.2109

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