GENERAL INFO

Title: 000138572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71993
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: -541.525053657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 2.6863 -2.1387 3.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8778 -76.5181 -75.3253 1.8590 -1.9921 3.0846

JOB |

Energies

Energy Value Units
SCF Done: -541.525046763 Eh
Zero-point correction 0.262432 Eh
Thermal correction to Energy 0.274992 Eh
Thermal correction to Enthalpy 0.275936 Eh
Thermal correction to Gibbs Free Energy 0.225456 Eh
Sum of electronic and zero-point Energies -541.262615 Eh
Sum of electronic and thermal Energies -541.250055 Eh
Sum of electronic and thermal Enthalpies -541.249110 Eh
Sum of electronic and thermal Free Energies -541.299590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1614 2.6130 2.2274 3.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8900 -76.3765 -75.7148 -1.8807 -2.1057 -3.2480

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