GENERAL INFO

Title: 000138212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70375
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: -503.308435140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3874 1.6255 0.1189 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9186 -75.8225 -70.4807 -2.6482 -1.4031 2.2605

JOB |

Energies

Energy Value Units
SCF Done: -503.308470839 Eh
Zero-point correction 0.240551 Eh
Thermal correction to Energy 0.253175 Eh
Thermal correction to Enthalpy 0.254120 Eh
Thermal correction to Gibbs Free Energy 0.202310 Eh
Sum of electronic and zero-point Energies -503.067920 Eh
Sum of electronic and thermal Energies -503.055295 Eh
Sum of electronic and thermal Enthalpies -503.054351 Eh
Sum of electronic and thermal Free Energies -503.106161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3499 1.6279 -0.1843 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6747 -74.9715 -71.4993 -2.5101 -0.9775 3.1087

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