GENERAL INFO

Title: 000142984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75959
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: -726.145851265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0114 -1.5841 -4.1520 5.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7045 -89.6105 -88.6622 2.0682 -0.8825 -8.9930

JOB |

Energies

Energy Value Units
SCF Done: -726.145835536 Eh
Zero-point correction 0.277747 Eh
Thermal correction to Energy 0.294106 Eh
Thermal correction to Enthalpy 0.295050 Eh
Thermal correction to Gibbs Free Energy 0.232144 Eh
Sum of electronic and zero-point Energies -725.868088 Eh
Sum of electronic and thermal Energies -725.851730 Eh
Sum of electronic and thermal Enthalpies -725.850785 Eh
Sum of electronic and thermal Free Energies -725.913692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9885 -1.6104 -4.1589 5.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0527 -80.8606 -99.1707 2.4081 -0.6955 -0.0563

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