GENERAL INFO

Title: 000003616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -652.204645770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0356 1.8951 -0.0033 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8838 -79.7770 -87.4302 0.2521 31.0258 -0.0496

JOB |

Energies

Energy Value Units
SCF Done: -652.204616344 Eh
Zero-point correction 0.294241 Eh
Thermal correction to Energy 0.311963 Eh
Thermal correction to Enthalpy 0.312907 Eh
Thermal correction to Gibbs Free Energy 0.243576 Eh
Sum of electronic and zero-point Energies -651.910376 Eh
Sum of electronic and thermal Energies -651.892654 Eh
Sum of electronic and thermal Enthalpies -651.891709 Eh
Sum of electronic and thermal Free Energies -651.961040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0372 -1.8950 0.0080 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3127 -79.9620 -89.0022 0.0746 -31.6007 0.0269

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