GENERAL INFO

Title: 000138060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70501
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: -503.304901645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6130 -1.2161 -0.0037 2.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9484 -73.0655 -74.7928 -1.6690 -4.1451 -3.4858

JOB |

Energies

Energy Value Units
SCF Done: -503.304896203 Eh
Zero-point correction 0.240426 Eh
Thermal correction to Energy 0.253017 Eh
Thermal correction to Enthalpy 0.253961 Eh
Thermal correction to Gibbs Free Energy 0.202500 Eh
Sum of electronic and zero-point Energies -503.064471 Eh
Sum of electronic and thermal Energies -503.051879 Eh
Sum of electronic and thermal Enthalpies -503.050935 Eh
Sum of electronic and thermal Free Energies -503.102397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6134 1.2153 0.0228 2.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3859 -73.0872 -74.8887 1.8455 4.0406 -3.5323

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