GENERAL INFO

Title: 000129535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.688659762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8358 7.0775 2.6717 8.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8556 -81.9424 -107.4412 15.6909 -12.5695 -4.5482

JOB |

Energies

Energy Value Units
SCF Done: -951.688622891 Eh
Zero-point correction 0.288123 Eh
Thermal correction to Energy 0.307171 Eh
Thermal correction to Enthalpy 0.308115 Eh
Thermal correction to Gibbs Free Energy 0.240230 Eh
Sum of electronic and zero-point Energies -951.400500 Eh
Sum of electronic and thermal Energies -951.381452 Eh
Sum of electronic and thermal Enthalpies -951.380508 Eh
Sum of electronic and thermal Free Energies -951.448393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5768 6.4926 2.0074 8.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5081 -84.4749 -106.9510 13.8496 -15.1207 -5.0390

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