GENERAL INFO

Title: 000103837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83443
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: -647.580198706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4440 -2.1176 0.4639 2.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5634 -82.7203 -74.0697 -6.7771 -0.3124 0.3931

JOB |

Energies

Energy Value Units
SCF Done: -647.580185397 Eh
Zero-point correction 0.221133 Eh
Thermal correction to Energy 0.234949 Eh
Thermal correction to Enthalpy 0.235893 Eh
Thermal correction to Gibbs Free Energy 0.178803 Eh
Sum of electronic and zero-point Energies -647.359053 Eh
Sum of electronic and thermal Energies -647.345237 Eh
Sum of electronic and thermal Enthalpies -647.344293 Eh
Sum of electronic and thermal Free Energies -647.401382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 -2.0818 0.6321 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3235 -82.8800 -74.1231 -6.4369 0.0222 1.0833

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