GENERAL INFO

Title: 000095979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.423157771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7253 1.2747 1.8501 2.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9584 -71.0391 -82.0341 1.6137 2.8294 0.4075

JOB |

Energies

Energy Value Units
SCF Done: -578.423185602 Eh
Zero-point correction 0.245145 Eh
Thermal correction to Energy 0.259137 Eh
Thermal correction to Enthalpy 0.260081 Eh
Thermal correction to Gibbs Free Energy 0.202038 Eh
Sum of electronic and zero-point Energies -578.178041 Eh
Sum of electronic and thermal Energies -578.164049 Eh
Sum of electronic and thermal Enthalpies -578.163104 Eh
Sum of electronic and thermal Free Energies -578.221148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7750 1.2284 1.8343 2.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5086 -71.1969 -82.0185 1.2196 2.4933 0.1191

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