GENERAL INFO

Title: 000046095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31469
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: -727.076695582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1269 -0.6307 0.1792 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6727 -92.1830 -101.6069 5.1216 -6.1551 2.3917

JOB |

Energies

Energy Value Units
SCF Done: -727.076686134 Eh
Zero-point correction 0.283474 Eh
Thermal correction to Energy 0.300857 Eh
Thermal correction to Enthalpy 0.301801 Eh
Thermal correction to Gibbs Free Energy 0.235910 Eh
Sum of electronic and zero-point Energies -726.793212 Eh
Sum of electronic and thermal Energies -726.775830 Eh
Sum of electronic and thermal Enthalpies -726.774885 Eh
Sum of electronic and thermal Free Energies -726.840776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1042 0.7018 0.1815 2.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2756 -92.1430 -101.6458 3.6224 6.8054 -2.0878

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