GENERAL INFO

Title: 000229064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O3
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: -609.491518695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 1.4129 2.0606 2.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0325 -81.5921 -73.6185 2.3660 1.1474 -2.0912

JOB |

Energies

Energy Value Units
SCF Done: -609.491511558 Eh
Zero-point correction 0.210116 Eh
Thermal correction to Energy 0.224728 Eh
Thermal correction to Enthalpy 0.225673 Eh
Thermal correction to Gibbs Free Energy 0.168475 Eh
Sum of electronic and zero-point Energies -609.281396 Eh
Sum of electronic and thermal Energies -609.266783 Eh
Sum of electronic and thermal Enthalpies -609.265839 Eh
Sum of electronic and thermal Free Energies -609.323037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -2.1074 1.3484 2.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8788 -81.9409 -72.7090 1.7751 0.3362 -1.8525

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