GENERAL INFO

Title: 000123405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91376
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: -464.058730441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 -1.2805 0.4688 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8257 -65.0571 -68.4937 -2.5494 2.4132 -3.0130

JOB |

Energies

Energy Value Units
SCF Done: -464.058726063 Eh
Zero-point correction 0.212249 Eh
Thermal correction to Energy 0.224053 Eh
Thermal correction to Enthalpy 0.224997 Eh
Thermal correction to Gibbs Free Energy 0.174073 Eh
Sum of electronic and zero-point Energies -463.846477 Eh
Sum of electronic and thermal Energies -463.834673 Eh
Sum of electronic and thermal Enthalpies -463.833729 Eh
Sum of electronic and thermal Free Energies -463.884653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 -1.3573 -0.2175 1.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9463 -63.9304 -69.6189 3.1169 0.9988 1.9700

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