GENERAL INFO

Title: 000013276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10143
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: -802.295701328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2882 -0.9274 -0.8250 1.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9100 -107.6525 -101.9273 2.9845 4.0571 4.7055

JOB |

Energies

Energy Value Units
SCF Done: -802.295730265 Eh
Zero-point correction 0.292320 Eh
Thermal correction to Energy 0.308595 Eh
Thermal correction to Enthalpy 0.309539 Eh
Thermal correction to Gibbs Free Energy 0.247872 Eh
Sum of electronic and zero-point Energies -802.003411 Eh
Sum of electronic and thermal Energies -801.987136 Eh
Sum of electronic and thermal Enthalpies -801.986191 Eh
Sum of electronic and thermal Free Energies -802.047858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3481 -0.9880 0.6394 1.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4458 -106.2845 -102.7767 -3.3269 3.1383 -5.6088

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