GENERAL INFO

Title: 000034743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.780499707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5097 -1.1581 0.9579 1.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2612 -71.1616 -75.4249 -3.2730 -1.5836 2.7279

JOB |

Energies

Energy Value Units
SCF Done: -542.780494882 Eh
Zero-point correction 0.283859 Eh
Thermal correction to Energy 0.298492 Eh
Thermal correction to Enthalpy 0.299436 Eh
Thermal correction to Gibbs Free Energy 0.241134 Eh
Sum of electronic and zero-point Energies -542.496636 Eh
Sum of electronic and thermal Energies -542.482003 Eh
Sum of electronic and thermal Enthalpies -542.481059 Eh
Sum of electronic and thermal Free Energies -542.539361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 -1.1848 0.8989 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0074 -71.6948 -75.2362 -3.5580 -2.0310 2.8558

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