GENERAL INFO

Title: 000017355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11769
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: -462.864392870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -0.2019 -2.9339 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2437 -59.6248 -70.4474 -0.6959 -8.4671 -0.5001

JOB |

Energies

Energy Value Units
SCF Done: -462.864386031 Eh
Zero-point correction 0.190088 Eh
Thermal correction to Energy 0.200372 Eh
Thermal correction to Enthalpy 0.201316 Eh
Thermal correction to Gibbs Free Energy 0.152221 Eh
Sum of electronic and zero-point Energies -462.674298 Eh
Sum of electronic and thermal Energies -462.664014 Eh
Sum of electronic and thermal Enthalpies -462.663070 Eh
Sum of electronic and thermal Free Energies -462.712165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7108 0.2834 2.9329 3.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9075 -59.6636 -70.6724 0.8924 8.0168 -0.8244

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