GENERAL INFO

Title: 000093144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.060201820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9574 0.6914 0.3755 1.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5601 -59.3129 -70.3657 -4.2925 -3.1724 1.8345

JOB |

Energies

Energy Value Units
SCF Done: -464.060197475 Eh
Zero-point correction 0.213141 Eh
Thermal correction to Energy 0.224410 Eh
Thermal correction to Enthalpy 0.225355 Eh
Thermal correction to Gibbs Free Energy 0.176478 Eh
Sum of electronic and zero-point Energies -463.847056 Eh
Sum of electronic and thermal Energies -463.835787 Eh
Sum of electronic and thermal Enthalpies -463.834843 Eh
Sum of electronic and thermal Free Energies -463.883720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9905 0.6227 -0.4085 1.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9380 -59.9779 -70.1836 4.3467 -3.5314 -2.0137

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