GENERAL INFO

Title: 000230562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O2
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: -651.023215207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1827 -2.5423 0.9402 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6806 -89.3117 -95.9295 2.9901 4.7782 -8.6342

JOB |

Energies

Energy Value Units
SCF Done: -651.023178463 Eh
Zero-point correction 0.272608 Eh
Thermal correction to Energy 0.288563 Eh
Thermal correction to Enthalpy 0.289507 Eh
Thermal correction to Gibbs Free Energy 0.228471 Eh
Sum of electronic and zero-point Energies -650.750571 Eh
Sum of electronic and thermal Energies -650.734615 Eh
Sum of electronic and thermal Enthalpies -650.733671 Eh
Sum of electronic and thermal Free Energies -650.794708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8908 2.7344 -1.0288 3.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2839 -90.7261 -95.4781 -2.6685 -3.6330 -9.0420

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