GENERAL INFO

Title: 000088294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.118424070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1642 -0.4806 -0.7682 8.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6814 -100.2157 -102.0692 -5.2137 -2.9805 -0.1229

JOB |

Energies

Energy Value Units
SCF Done: -802.118386738 Eh
Zero-point correction 0.286772 Eh
Thermal correction to Energy 0.304768 Eh
Thermal correction to Enthalpy 0.305712 Eh
Thermal correction to Gibbs Free Energy 0.237818 Eh
Sum of electronic and zero-point Energies -801.831614 Eh
Sum of electronic and thermal Energies -801.813619 Eh
Sum of electronic and thermal Enthalpies -801.812675 Eh
Sum of electronic and thermal Free Energies -801.880569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1587 -0.5800 -0.7550 8.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8049 -100.2862 -102.0504 -5.6600 -2.7302 -0.3430

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