GENERAL INFO

Title: 000062583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.605176735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5094 4.7282 2.1087 5.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6226 -83.8099 -73.7417 4.9728 2.9539 -4.1666

JOB |

Energies

Energy Value Units
SCF Done: -541.605164198 Eh
Zero-point correction 0.263567 Eh
Thermal correction to Energy 0.276743 Eh
Thermal correction to Enthalpy 0.277687 Eh
Thermal correction to Gibbs Free Energy 0.223351 Eh
Sum of electronic and zero-point Energies -541.341598 Eh
Sum of electronic and thermal Energies -541.328421 Eh
Sum of electronic and thermal Enthalpies -541.327477 Eh
Sum of electronic and thermal Free Energies -541.381813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 -4.7134 2.1181 5.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3564 -84.2576 -73.7825 5.0163 -3.0369 4.3367

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