GENERAL INFO

Title: 000140658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -422.591505302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0078 0.3905 -2.7910 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0880 -48.8971 -50.8061 0.7355 5.3580 -2.6250

JOB |

Energies

Energy Value Units
SCF Done: -422.591496658 Eh
Zero-point correction 0.156686 Eh
Thermal correction to Energy 0.164663 Eh
Thermal correction to Enthalpy 0.165607 Eh
Thermal correction to Gibbs Free Energy 0.124738 Eh
Sum of electronic and zero-point Energies -422.434811 Eh
Sum of electronic and thermal Energies -422.426834 Eh
Sum of electronic and thermal Enthalpies -422.425890 Eh
Sum of electronic and thermal Free Energies -422.466759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9779 -0.1782 2.8333 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9355 -50.0804 -50.7889 -3.1685 4.7249 3.6931

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