GENERAL INFO

Title: 000072882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45434
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: -652.212973501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0029 5.0829 5.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8255 -88.4889 -88.5591 -36.7659 0.0425 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -652.212978161 Eh
Zero-point correction 0.295449 Eh
Thermal correction to Energy 0.312782 Eh
Thermal correction to Enthalpy 0.313726 Eh
Thermal correction to Gibbs Free Energy 0.246315 Eh
Sum of electronic and zero-point Energies -651.917529 Eh
Sum of electronic and thermal Energies -651.900196 Eh
Sum of electronic and thermal Enthalpies -651.899252 Eh
Sum of electronic and thermal Free Energies -651.966663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0072 -5.0830 5.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0206 -90.2939 -87.4071 36.2600 -0.0513 0.0050

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