GENERAL INFO

Title: 000145402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79364
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: -463.985134835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5010 -0.6851 -0.9988 1.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4680 -63.7847 -66.7784 -2.5009 -2.7084 -0.7812

JOB |

Energies

Energy Value Units
SCF Done: -463.985141235 Eh
Zero-point correction 0.213044 Eh
Thermal correction to Energy 0.223745 Eh
Thermal correction to Enthalpy 0.224689 Eh
Thermal correction to Gibbs Free Energy 0.176838 Eh
Sum of electronic and zero-point Energies -463.772097 Eh
Sum of electronic and thermal Energies -463.761396 Eh
Sum of electronic and thermal Enthalpies -463.760452 Eh
Sum of electronic and thermal Free Energies -463.808303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5111 0.7368 0.9454 1.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6721 -63.9058 -66.8520 2.5769 2.3000 -1.0363

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