GENERAL INFO

Title: 000276082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O2
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: -542.745288679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3848 -0.1046 -0.0254 0.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5462 -76.5623 -75.1042 -17.3350 -4.2665 -3.0266

JOB |

Energies

Energy Value Units
SCF Done: -542.745323553 Eh
Zero-point correction 0.283157 Eh
Thermal correction to Energy 0.297940 Eh
Thermal correction to Enthalpy 0.298884 Eh
Thermal correction to Gibbs Free Energy 0.241702 Eh
Sum of electronic and zero-point Energies -542.462167 Eh
Sum of electronic and thermal Energies -542.447384 Eh
Sum of electronic and thermal Enthalpies -542.446439 Eh
Sum of electronic and thermal Free Energies -542.503621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3827 -0.0957 0.0634 0.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0850 -75.2912 -75.8133 16.1334 -7.8026 2.4158

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