GENERAL INFO

Title: 000112642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87979
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: -541.544165430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9526 -0.7003 -3.4390 4.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8892 -73.8687 -76.1348 -8.2022 3.5434 0.6127

JOB |

Energies

Energy Value Units
SCF Done: -541.544195330 Eh
Zero-point correction 0.258947 Eh
Thermal correction to Energy 0.273792 Eh
Thermal correction to Enthalpy 0.274737 Eh
Thermal correction to Gibbs Free Energy 0.216060 Eh
Sum of electronic and zero-point Energies -541.285248 Eh
Sum of electronic and thermal Energies -541.270403 Eh
Sum of electronic and thermal Enthalpies -541.269459 Eh
Sum of electronic and thermal Free Energies -541.328136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8129 -0.5139 -3.5465 4.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9082 -74.1710 -75.9170 -8.5498 2.7327 0.4336

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