GENERAL INFO

Title: 000000643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2433
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: -726.163464983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4858 5.4084 -0.8696 5.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3421 -100.2716 -93.4555 18.9715 4.4078 0.3716

JOB |

Energies

Energy Value Units
SCF Done: -726.163478000 Eh
Zero-point correction 0.277384 Eh
Thermal correction to Energy 0.294250 Eh
Thermal correction to Enthalpy 0.295195 Eh
Thermal correction to Gibbs Free Energy 0.229300 Eh
Sum of electronic and zero-point Energies -725.886094 Eh
Sum of electronic and thermal Energies -725.869228 Eh
Sum of electronic and thermal Enthalpies -725.868283 Eh
Sum of electronic and thermal Free Energies -725.934178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4602 -5.4370 -0.7212 5.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1748 -100.8622 -93.5086 19.0782 -4.8613 -0.0516

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