GENERAL INFO

Title: 000089405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 2
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: -423.825072294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0308 1.6669 -0.4982 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0332 -58.9669 -54.1456 1.1885 -1.1492 1.9680

JOB |

Energies

Energy Value Units
SCF Done: -423.825072204 Eh
Zero-point correction 0.176910 Eh
Thermal correction to Energy 0.187438 Eh
Thermal correction to Enthalpy 0.188382 Eh
Thermal correction to Gibbs Free Energy 0.140163 Eh
Sum of electronic and zero-point Energies -423.648162 Eh
Sum of electronic and thermal Energies -423.637634 Eh
Sum of electronic and thermal Enthalpies -423.636690 Eh
Sum of electronic and thermal Free Energies -423.684909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -1.6465 0.5624 1.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0261 -58.9657 -54.3050 -1.1233 1.2289 2.1868

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