GENERAL INFO

Title: 000139772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74195
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: -464.045673182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7483 0.7668 -0.1429 4.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6461 -62.6061 -66.3173 -2.6634 0.7450 0.6591

JOB |

Energies

Energy Value Units
SCF Done: -464.045675295 Eh
Zero-point correction 0.215688 Eh
Thermal correction to Energy 0.225729 Eh
Thermal correction to Enthalpy 0.226673 Eh
Thermal correction to Gibbs Free Energy 0.179944 Eh
Sum of electronic and zero-point Energies -463.829987 Eh
Sum of electronic and thermal Energies -463.819946 Eh
Sum of electronic and thermal Enthalpies -463.819002 Eh
Sum of electronic and thermal Free Energies -463.865732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7346 0.8484 -0.1348 4.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1837 -62.7737 -66.2921 -3.2124 0.6875 0.7409

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