GENERAL INFO

Title: 000029030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22653
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: -462.849554099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1379 0.1370 -2.9757 2.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6486 -59.7447 -71.9665 -0.6953 15.6875 0.4681

JOB |

Energies

Energy Value Units
SCF Done: -462.849548499 Eh
Zero-point correction 0.190375 Eh
Thermal correction to Energy 0.200307 Eh
Thermal correction to Enthalpy 0.201251 Eh
Thermal correction to Gibbs Free Energy 0.153612 Eh
Sum of electronic and zero-point Energies -462.659174 Eh
Sum of electronic and thermal Energies -462.649242 Eh
Sum of electronic and thermal Enthalpies -462.648297 Eh
Sum of electronic and thermal Free Energies -462.695936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1039 0.1108 -2.9781 2.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2662 -59.7384 -72.4036 -0.5417 15.2253 0.3839

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