GENERAL INFO

Title: 000067438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41288
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: -541.590706379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8761 0.3289 -0.2720 0.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1525 -71.5663 -76.8239 -0.9569 1.6418 2.4025

JOB |

Energies

Energy Value Units
SCF Done: -541.590735832 Eh
Zero-point correction 0.266976 Eh
Thermal correction to Energy 0.278109 Eh
Thermal correction to Enthalpy 0.279053 Eh
Thermal correction to Gibbs Free Energy 0.231117 Eh
Sum of electronic and zero-point Energies -541.323760 Eh
Sum of electronic and thermal Energies -541.312627 Eh
Sum of electronic and thermal Enthalpies -541.311683 Eh
Sum of electronic and thermal Free Energies -541.359619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8772 0.3146 -0.2847 0.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1552 -71.3798 -77.0221 -0.8728 1.6586 2.1824

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