GENERAL INFO

Title: 000069995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49467
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: -464.055882377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8798 3.4164 -0.0737 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4815 -72.8347 -64.9477 4.1291 -0.3392 0.0848

JOB |

Energies

Energy Value Units
SCF Done: -464.055885499 Eh
Zero-point correction 0.215069 Eh
Thermal correction to Energy 0.225350 Eh
Thermal correction to Enthalpy 0.226294 Eh
Thermal correction to Gibbs Free Energy 0.179048 Eh
Sum of electronic and zero-point Energies -463.840816 Eh
Sum of electronic and thermal Energies -463.830536 Eh
Sum of electronic and thermal Enthalpies -463.829591 Eh
Sum of electronic and thermal Free Energies -463.876838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8242 -3.4309 0.0268 3.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3891 -73.0259 -64.9467 4.0122 0.2408 0.2783

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