GENERAL INFO

Title: 000236462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O3
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: -726.118987557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8011 -4.0855 1.2119 5.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4555 -92.2598 -90.1643 10.5191 6.3264 1.5363

JOB |

Energies

Energy Value Units
SCF Done: -726.118833531 Eh
Zero-point correction 0.277170 Eh
Thermal correction to Energy 0.292947 Eh
Thermal correction to Enthalpy 0.293891 Eh
Thermal correction to Gibbs Free Energy 0.231194 Eh
Sum of electronic and zero-point Energies -725.841663 Eh
Sum of electronic and thermal Energies -725.825887 Eh
Sum of electronic and thermal Enthalpies -725.824942 Eh
Sum of electronic and thermal Free Energies -725.887639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5417 -4.4087 -0.3264 5.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6296 -93.1881 -89.6615 -9.5231 8.1554 -0.8935

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