GENERAL INFO

Title: 000110725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88887
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: -423.826605049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6510 -0.5532 2.0973 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9894 -48.7255 -53.0902 0.3226 2.8024 -3.3854

JOB |

Energies

Energy Value Units
SCF Done: -423.826603330 Eh
Zero-point correction 0.181044 Eh
Thermal correction to Energy 0.189266 Eh
Thermal correction to Enthalpy 0.190210 Eh
Thermal correction to Gibbs Free Energy 0.148847 Eh
Sum of electronic and zero-point Energies -423.645560 Eh
Sum of electronic and thermal Energies -423.637338 Eh
Sum of electronic and thermal Enthalpies -423.636393 Eh
Sum of electronic and thermal Free Energies -423.677756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 0.5117 2.1025 2.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9761 -48.8384 -53.1041 0.1702 -2.8670 3.3514

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