GENERAL INFO

Title: 000029025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22655
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: -464.020611054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8416 -4.5284 0.4866 4.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2060 -74.0579 -65.8821 -7.3951 -0.1982 1.3033

JOB |

Energies

Energy Value Units
SCF Done: -464.020548985 Eh
Zero-point correction 0.212658 Eh
Thermal correction to Energy 0.223544 Eh
Thermal correction to Enthalpy 0.224488 Eh
Thermal correction to Gibbs Free Energy 0.177286 Eh
Sum of electronic and zero-point Energies -463.807891 Eh
Sum of electronic and thermal Energies -463.797005 Eh
Sum of electronic and thermal Enthalpies -463.796061 Eh
Sum of electronic and thermal Free Energies -463.843263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 -4.8453 -0.6078 4.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1100 -77.8518 -65.8869 4.3261 -0.5439 -1.5210

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