GENERAL INFO

Title: 000052191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34096
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: -802.253204653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 1.0662 -0.4465 1.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4353 -106.6708 -109.3556 5.1791 3.0623 2.7107

JOB |

Energies

Energy Value Units
SCF Done: -802.253104802 Eh
Zero-point correction 0.287181 Eh
Thermal correction to Energy 0.305196 Eh
Thermal correction to Enthalpy 0.306141 Eh
Thermal correction to Gibbs Free Energy 0.241141 Eh
Sum of electronic and zero-point Energies -801.965924 Eh
Sum of electronic and thermal Energies -801.947908 Eh
Sum of electronic and thermal Enthalpies -801.946964 Eh
Sum of electronic and thermal Free Energies -802.011964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6528 -1.4566 0.3224 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4802 -109.9465 -110.0641 -1.8479 -2.6893 1.0052

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