GENERAL INFO

Title: 000056218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 2 O 1
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: -576.988979465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2583 4.0863 -2.1679 4.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9242 -80.0148 -81.1539 -8.5567 7.1264 3.0311

JOB |

Energies

Energy Value Units
SCF Done: -576.988994446 Eh
Zero-point correction 0.292850 Eh
Thermal correction to Energy 0.307182 Eh
Thermal correction to Enthalpy 0.308126 Eh
Thermal correction to Gibbs Free Energy 0.251172 Eh
Sum of electronic and zero-point Energies -576.696144 Eh
Sum of electronic and thermal Energies -576.681813 Eh
Sum of electronic and thermal Enthalpies -576.680868 Eh
Sum of electronic and thermal Free Energies -576.737822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 -4.0859 2.1750 4.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5454 -79.9934 -81.7265 8.5337 -7.0226 3.4394

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