GENERAL INFO

Title: 000049262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29842
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: -802.266415545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5875 0.2020 0.0648 1.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0104 -100.4495 -112.6256 6.4686 1.3492 1.6000

JOB |

Energies

Energy Value Units
SCF Done: -802.266455191 Eh
Zero-point correction 0.287613 Eh
Thermal correction to Energy 0.306104 Eh
Thermal correction to Enthalpy 0.307049 Eh
Thermal correction to Gibbs Free Energy 0.240842 Eh
Sum of electronic and zero-point Energies -801.978842 Eh
Sum of electronic and thermal Energies -801.960351 Eh
Sum of electronic and thermal Enthalpies -801.959407 Eh
Sum of electronic and thermal Free Energies -802.025613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4029 0.7723 -0.0393 1.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4349 -105.1185 -112.6088 -5.3272 1.9725 -0.9432

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