GENERAL INFO

Title: 000139926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74088
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: -503.307763276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 -0.0046 1.7109 1.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8686 -68.3330 -78.0809 0.0049 -2.0003 0.0224

JOB |

Energies

Energy Value Units
SCF Done: -503.307752159 Eh
Zero-point correction 0.238810 Eh
Thermal correction to Energy 0.251220 Eh
Thermal correction to Enthalpy 0.252164 Eh
Thermal correction to Gibbs Free Energy 0.200464 Eh
Sum of electronic and zero-point Energies -503.068942 Eh
Sum of electronic and thermal Energies -503.056532 Eh
Sum of electronic and thermal Enthalpies -503.055588 Eh
Sum of electronic and thermal Free Energies -503.107288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0560 0.0014 1.7119 1.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8041 -68.3328 -78.3774 0.0032 1.6496 -0.0029

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