GENERAL INFO

Title: 000247478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149951
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: -464.059553320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3792 -1.8277 0.5493 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5884 -62.0002 -70.1551 -7.7461 5.5480 0.5333

JOB |

Energies

Energy Value Units
SCF Done: -464.059534430 Eh
Zero-point correction 0.212606 Eh
Thermal correction to Energy 0.224673 Eh
Thermal correction to Enthalpy 0.225617 Eh
Thermal correction to Gibbs Free Energy 0.173747 Eh
Sum of electronic and zero-point Energies -463.846928 Eh
Sum of electronic and thermal Energies -463.834862 Eh
Sum of electronic and thermal Enthalpies -463.833917 Eh
Sum of electronic and thermal Free Energies -463.885787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3657 1.8526 -0.4972 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1699 -62.2548 -70.1499 7.8232 -5.2093 0.8499

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