GENERAL INFO

Title: 000097744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62482
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: -462.864372683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1657 1.9918 1.8196 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8400 -66.8166 -64.3635 -4.1645 -7.3505 0.6155

JOB |

Energies

Energy Value Units
SCF Done: -462.864330114 Eh
Zero-point correction 0.190065 Eh
Thermal correction to Energy 0.201182 Eh
Thermal correction to Enthalpy 0.202126 Eh
Thermal correction to Gibbs Free Energy 0.152125 Eh
Sum of electronic and zero-point Energies -462.674265 Eh
Sum of electronic and thermal Energies -462.663148 Eh
Sum of electronic and thermal Enthalpies -462.662204 Eh
Sum of electronic and thermal Free Energies -462.712205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5788 1.6886 1.8145 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8271 -64.7603 -64.4269 -3.2518 -6.6326 2.2403

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