GENERAL INFO

Title: 000053725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35154
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: -647.537527479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9679 1.1380 -2.2502 3.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1867 -93.3053 -76.4375 1.3550 -3.9885 5.4733

JOB |

Energies

Energy Value Units
SCF Done: -647.537448813 Eh
Zero-point correction 0.215656 Eh
Thermal correction to Energy 0.231228 Eh
Thermal correction to Enthalpy 0.232172 Eh
Thermal correction to Gibbs Free Energy 0.169861 Eh
Sum of electronic and zero-point Energies -647.321793 Eh
Sum of electronic and thermal Energies -647.306221 Eh
Sum of electronic and thermal Enthalpies -647.305276 Eh
Sum of electronic and thermal Free Energies -647.367588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9039 -1.0325 2.3814 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1096 -83.8146 -82.3203 10.1133 1.6234 -9.6376

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