GENERAL INFO

Title: 000026975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.311577982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6386 1.5660 -0.0714 1.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3472 -67.1308 -77.1204 8.8457 1.9235 1.6341

JOB |

Energies

Energy Value Units
SCF Done: -503.311583910 Eh
Zero-point correction 0.241138 Eh
Thermal correction to Energy 0.254038 Eh
Thermal correction to Enthalpy 0.254982 Eh
Thermal correction to Gibbs Free Energy 0.200417 Eh
Sum of electronic and zero-point Energies -503.070446 Eh
Sum of electronic and thermal Energies -503.057546 Eh
Sum of electronic and thermal Enthalpies -503.056602 Eh
Sum of electronic and thermal Free Energies -503.111167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 1.5666 -0.1499 1.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3805 -67.9447 -76.5386 -8.8498 3.1601 -2.8067

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