GENERAL INFO

Title: 000089242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58192
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: -541.560316026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0177 2.7038 0.1806 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0520 -74.4431 -73.0715 7.6661 2.5650 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -541.560418178 Eh
Zero-point correction 0.261332 Eh
Thermal correction to Energy 0.274734 Eh
Thermal correction to Enthalpy 0.275678 Eh
Thermal correction to Gibbs Free Energy 0.223388 Eh
Sum of electronic and zero-point Energies -541.299086 Eh
Sum of electronic and thermal Energies -541.285685 Eh
Sum of electronic and thermal Enthalpies -541.284740 Eh
Sum of electronic and thermal Free Energies -541.337030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9773 -2.6761 -0.5120 2.8946

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6171 -74.5987 -73.2920 -7.2324 -3.4415 -0.3977

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