GENERAL INFO

Title: 000274475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.027005477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3733 -0.8780 0.6431 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0442 -63.9823 -64.4436 -2.4029 1.5597 -0.1057

JOB |

Energies

Energy Value Units
SCF Done: -464.027031512 Eh
Zero-point correction 0.214408 Eh
Thermal correction to Energy 0.224263 Eh
Thermal correction to Enthalpy 0.225207 Eh
Thermal correction to Gibbs Free Energy 0.180280 Eh
Sum of electronic and zero-point Energies -463.812624 Eh
Sum of electronic and thermal Energies -463.802769 Eh
Sum of electronic and thermal Enthalpies -463.801825 Eh
Sum of electronic and thermal Free Energies -463.846751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4719 -0.6393 0.3179 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7307 -63.7032 -64.2428 -1.3601 0.3579 -0.3853

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