GENERAL INFO

Title: 000076595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48670
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: -423.839871203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 1.2129 -0.0569 1.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2032 -53.3801 -55.5431 -0.4847 -10.3741 -0.1400

JOB |

Energies

Energy Value Units
SCF Done: -423.839870313 Eh
Zero-point correction 0.173910 Eh
Thermal correction to Energy 0.185326 Eh
Thermal correction to Enthalpy 0.186270 Eh
Thermal correction to Gibbs Free Energy 0.136598 Eh
Sum of electronic and zero-point Energies -423.665960 Eh
Sum of electronic and thermal Energies -423.654544 Eh
Sum of electronic and thermal Enthalpies -423.653600 Eh
Sum of electronic and thermal Free Energies -423.703272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 0.0176 1.2138 1.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6075 -62.1465 -53.1146 10.4026 -0.1393 0.1102

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