GENERAL INFO

Title: 000108985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -647.634199995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 4.2317 -1.3149 4.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0763 -73.6521 -84.8649 4.1413 -0.7390 0.5056

JOB |

Energies

Energy Value Units
SCF Done: -647.634232725 Eh
Zero-point correction 0.221936 Eh
Thermal correction to Energy 0.235799 Eh
Thermal correction to Enthalpy 0.236744 Eh
Thermal correction to Gibbs Free Energy 0.180748 Eh
Sum of electronic and zero-point Energies -647.412296 Eh
Sum of electronic and thermal Energies -647.398433 Eh
Sum of electronic and thermal Enthalpies -647.397489 Eh
Sum of electronic and thermal Free Energies -647.453485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8926 4.2828 -1.2266 4.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7518 -74.1170 -84.8299 3.6769 -0.6628 0.7495

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