GENERAL INFO

Title: 000124787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -726.170108418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7089 -2.0114 0.4035 3.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0401 -98.9928 -92.0141 6.9651 0.1132 -4.3089

JOB |

Energies

Energy Value Units
SCF Done: -726.170134583 Eh
Zero-point correction 0.278177 Eh
Thermal correction to Energy 0.294410 Eh
Thermal correction to Enthalpy 0.295354 Eh
Thermal correction to Gibbs Free Energy 0.234415 Eh
Sum of electronic and zero-point Energies -725.891957 Eh
Sum of electronic and thermal Energies -725.875724 Eh
Sum of electronic and thermal Enthalpies -725.874780 Eh
Sum of electronic and thermal Free Energies -725.935720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7130 -1.8291 -0.9187 3.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8218 -100.7179 -90.4358 -7.1491 -1.0921 1.3003

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