GENERAL INFO

Title: 000068415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43528
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: -802.256119915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8272 1.6596 0.1740 1.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3932 -107.1067 -109.7650 7.1260 0.1663 1.0968

JOB |

Energies

Energy Value Units
SCF Done: -802.256034972 Eh
Zero-point correction 0.287262 Eh
Thermal correction to Energy 0.305264 Eh
Thermal correction to Enthalpy 0.306208 Eh
Thermal correction to Gibbs Free Energy 0.242336 Eh
Sum of electronic and zero-point Energies -801.968773 Eh
Sum of electronic and thermal Energies -801.950771 Eh
Sum of electronic and thermal Enthalpies -801.949827 Eh
Sum of electronic and thermal Free Energies -802.013699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7337 -0.6772 -0.0822 1.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5728 -112.0819 -109.8604 1.6949 -0.3553 0.8214

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