GENERAL INFO

Title: 000022165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4
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: -820.905326693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0895 -1.9673 0.4899 2.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2730 -88.9235 -107.2696 -9.5676 0.9204 -2.6331

JOB |

Energies

Energy Value Units
SCF Done: -820.905284168 Eh
Zero-point correction 0.253225 Eh
Thermal correction to Energy 0.269726 Eh
Thermal correction to Enthalpy 0.270670 Eh
Thermal correction to Gibbs Free Energy 0.205926 Eh
Sum of electronic and zero-point Energies -820.652059 Eh
Sum of electronic and thermal Energies -820.635558 Eh
Sum of electronic and thermal Enthalpies -820.634614 Eh
Sum of electronic and thermal Free Energies -820.699359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1280 -2.0056 0.0303 2.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1503 -88.3155 -107.5295 -8.9707 -1.1077 1.4884

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