GENERAL INFO

Title: 000030019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21090
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: -802.260111047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9866 0.6551 -0.5526 2.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3412 -108.5184 -108.2806 -6.3402 1.6680 -3.1024

JOB |

Energies

Energy Value Units
SCF Done: -802.260089233 Eh
Zero-point correction 0.287610 Eh
Thermal correction to Energy 0.305826 Eh
Thermal correction to Enthalpy 0.306770 Eh
Thermal correction to Gibbs Free Energy 0.240982 Eh
Sum of electronic and zero-point Energies -801.972479 Eh
Sum of electronic and thermal Energies -801.954263 Eh
Sum of electronic and thermal Enthalpies -801.953319 Eh
Sum of electronic and thermal Free Energies -802.019107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0416 -0.3697 0.6138 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3827 -110.2072 -108.0729 5.2892 -2.2394 -2.9650

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