GENERAL INFO

Title: 000117251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89655
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: -578.411560171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2688 -2.3309 -3.1382 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5337 -84.1983 -75.1762 -6.9056 -4.2372 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -578.411494295 Eh
Zero-point correction 0.246041 Eh
Thermal correction to Energy 0.258621 Eh
Thermal correction to Enthalpy 0.259565 Eh
Thermal correction to Gibbs Free Energy 0.207966 Eh
Sum of electronic and zero-point Energies -578.165453 Eh
Sum of electronic and thermal Energies -578.152873 Eh
Sum of electronic and thermal Enthalpies -578.151929 Eh
Sum of electronic and thermal Free Energies -578.203529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7389 3.2465 -2.4101 4.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4389 -84.4160 -76.9244 -6.5315 2.4444 -1.5581

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