GENERAL INFO

Title: 000083525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55345
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: -647.635340441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 -3.1473 -1.2179 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6592 -72.3849 -84.6150 1.4649 5.8530 -1.9569

JOB |

Energies

Energy Value Units
SCF Done: -647.635341506 Eh
Zero-point correction 0.222062 Eh
Thermal correction to Energy 0.235868 Eh
Thermal correction to Enthalpy 0.236812 Eh
Thermal correction to Gibbs Free Energy 0.180929 Eh
Sum of electronic and zero-point Energies -647.413280 Eh
Sum of electronic and thermal Energies -647.399474 Eh
Sum of electronic and thermal Enthalpies -647.398530 Eh
Sum of electronic and thermal Free Energies -647.454413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8228 3.2004 1.2300 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3556 -72.8649 -84.5385 -1.1952 -5.6947 -2.0625

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