GENERAL INFO

Title: 000192925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1
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: -347.487542449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5120 -2.9040 0.4988 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5235 -48.6944 -48.1349 -6.1399 1.0578 0.9539

JOB |

Energies

Energy Value Units
SCF Done: -347.487566383 Eh
Zero-point correction 0.151023 Eh
Thermal correction to Energy 0.158623 Eh
Thermal correction to Enthalpy 0.159567 Eh
Thermal correction to Gibbs Free Energy 0.118604 Eh
Sum of electronic and zero-point Energies -347.336544 Eh
Sum of electronic and thermal Energies -347.328943 Eh
Sum of electronic and thermal Enthalpies -347.327999 Eh
Sum of electronic and thermal Free Energies -347.368962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4257 3.0179 0.0034 3.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1917 -49.2710 -47.8906 6.2778 0.0098 -0.0051

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