GENERAL INFO

Title: 000231018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140414
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: -464.021762700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 -2.6103 -1.4680 3.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4588 -68.6050 -65.1849 4.2620 4.1093 -3.1605

JOB |

Energies

Energy Value Units
SCF Done: -464.021769335 Eh
Zero-point correction 0.213282 Eh
Thermal correction to Energy 0.223860 Eh
Thermal correction to Enthalpy 0.224804 Eh
Thermal correction to Gibbs Free Energy 0.176874 Eh
Sum of electronic and zero-point Energies -463.808487 Eh
Sum of electronic and thermal Energies -463.797909 Eh
Sum of electronic and thermal Enthalpies -463.796965 Eh
Sum of electronic and thermal Free Energies -463.844895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7495 2.7494 1.2200 3.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2494 -69.7679 -64.4001 -4.5443 -3.4911 -2.7424

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