GENERAL INFO

Title: 000147281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 2
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: -649.827480618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6265 -3.9310 -1.7810 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9635 -81.6681 -85.6093 -4.3791 -5.6945 3.7764

JOB |

Energies

Energy Value Units
SCF Done: -649.827514797 Eh
Zero-point correction 0.251893 Eh
Thermal correction to Energy 0.266776 Eh
Thermal correction to Enthalpy 0.267720 Eh
Thermal correction to Gibbs Free Energy 0.207793 Eh
Sum of electronic and zero-point Energies -649.575622 Eh
Sum of electronic and thermal Energies -649.560739 Eh
Sum of electronic and thermal Enthalpies -649.559794 Eh
Sum of electronic and thermal Free Energies -649.619721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5845 -4.3019 0.5027 4.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4760 -80.0014 -87.4245 6.9847 -4.1934 -2.0030

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