GENERAL INFO

Title: 000062044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44567
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: -541.553208271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8965 0.6346 0.0470 1.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6707 -68.4751 -75.7903 -3.4765 2.3560 -5.6320

JOB |

Energies

Energy Value Units
SCF Done: -541.553237971 Eh
Zero-point correction 0.261818 Eh
Thermal correction to Energy 0.274576 Eh
Thermal correction to Enthalpy 0.275520 Eh
Thermal correction to Gibbs Free Energy 0.224946 Eh
Sum of electronic and zero-point Energies -541.291420 Eh
Sum of electronic and thermal Energies -541.278662 Eh
Sum of electronic and thermal Enthalpies -541.277718 Eh
Sum of electronic and thermal Free Energies -541.328292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8829 -0.6515 0.0674 1.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7013 -68.7484 -75.4248 -3.3427 -2.4882 5.8170

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