GENERAL INFO

Title: 000095376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61007
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: -464.054085922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1465 -1.3967 1.4364 2.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7305 -72.2112 -62.9404 -3.7004 4.6598 7.2652

JOB |

Energies

Energy Value Units
SCF Done: -464.054065542 Eh
Zero-point correction 0.212517 Eh
Thermal correction to Energy 0.223608 Eh
Thermal correction to Enthalpy 0.224552 Eh
Thermal correction to Gibbs Free Energy 0.174867 Eh
Sum of electronic and zero-point Energies -463.841549 Eh
Sum of electronic and thermal Energies -463.830458 Eh
Sum of electronic and thermal Enthalpies -463.829514 Eh
Sum of electronic and thermal Free Energies -463.879199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 1.1016 1.6713 2.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6342 -69.1746 -66.0595 -2.5540 -5.0265 -8.4693

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