GENERAL INFO

Title: 000219535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128817
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: -464.051449946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1830 -0.0701 -1.5751 1.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7644 -63.4486 -73.2971 -1.1808 7.6582 3.7837

JOB |

Energies

Energy Value Units
SCF Done: -464.051437465 Eh
Zero-point correction 0.213504 Eh
Thermal correction to Energy 0.224660 Eh
Thermal correction to Enthalpy 0.225604 Eh
Thermal correction to Gibbs Free Energy 0.176568 Eh
Sum of electronic and zero-point Energies -463.837934 Eh
Sum of electronic and thermal Energies -463.826777 Eh
Sum of electronic and thermal Enthalpies -463.825833 Eh
Sum of electronic and thermal Free Energies -463.874870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1283 1.1293 -1.1560 1.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8991 -64.2633 -73.0226 3.9836 -5.9034 4.8099

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