GENERAL INFO

Title: 000088474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.875964574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 -0.1214 0.0456 1.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1776 -60.1109 -68.1438 5.5347 -0.3194 -0.4319

JOB |

Energies

Energy Value Units
SCF Done: -462.875969203 Eh
Zero-point correction 0.192096 Eh
Thermal correction to Energy 0.202275 Eh
Thermal correction to Enthalpy 0.203219 Eh
Thermal correction to Gibbs Free Energy 0.156503 Eh
Sum of electronic and zero-point Energies -462.683873 Eh
Sum of electronic and thermal Energies -462.673694 Eh
Sum of electronic and thermal Enthalpies -462.672750 Eh
Sum of electronic and thermal Free Energies -462.719466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2435 -0.1011 0.0446 1.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3608 -59.9309 -68.1406 5.5498 -0.3328 -0.4656

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