GENERAL INFO

Title: 000020769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13617
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: -423.839430935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7795 1.8841 -0.3982 2.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0509 -58.6959 -55.3980 2.6065 -0.1466 0.6406

JOB |

Energies

Energy Value Units
SCF Done: -423.839426079 Eh
Zero-point correction 0.175352 Eh
Thermal correction to Energy 0.186347 Eh
Thermal correction to Enthalpy 0.187291 Eh
Thermal correction to Gibbs Free Energy 0.138525 Eh
Sum of electronic and zero-point Energies -423.664074 Eh
Sum of electronic and thermal Energies -423.653079 Eh
Sum of electronic and thermal Enthalpies -423.652135 Eh
Sum of electronic and thermal Free Energies -423.700901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6849 1.8937 0.5113 2.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9260 -59.0210 -55.5820 -1.8868 -0.9722 -1.0736

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