GENERAL INFO

Title: 000257049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O4
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: -763.041245619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0304 -0.0215 2.5146 2.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9200 -99.2647 -83.8744 10.4684 0.4455 -0.2556

JOB |

Energies

Energy Value Units
SCF Done: -763.041279871 Eh
Zero-point correction 0.273227 Eh
Thermal correction to Energy 0.290737 Eh
Thermal correction to Enthalpy 0.291681 Eh
Thermal correction to Gibbs Free Energy 0.225897 Eh
Sum of electronic and zero-point Energies -762.768053 Eh
Sum of electronic and thermal Energies -762.750543 Eh
Sum of electronic and thermal Enthalpies -762.749599 Eh
Sum of electronic and thermal Free Energies -762.815383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0180 0.0055 -2.5151 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6688 -118.5240 -83.8487 4.5921 -0.0623 -0.0262

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