GENERAL INFO

Title: 000133518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68312
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: -462.824085078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1743 1.4507 1.5676 2.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7010 -60.1228 -69.4796 4.7165 5.0839 -3.8245

JOB |

Energies

Energy Value Units
SCF Done: -462.824103989 Eh
Zero-point correction 0.189386 Eh
Thermal correction to Energy 0.200677 Eh
Thermal correction to Enthalpy 0.201621 Eh
Thermal correction to Gibbs Free Energy 0.150260 Eh
Sum of electronic and zero-point Energies -462.634718 Eh
Sum of electronic and thermal Energies -462.623427 Eh
Sum of electronic and thermal Enthalpies -462.622483 Eh
Sum of electronic and thermal Free Energies -462.673843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5165 -1.0058 1.6215 2.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1398 -58.1270 -68.9674 3.5628 -6.4872 1.1337

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