GENERAL INFO

Title: 000062336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44399
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: -578.425415712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4829 0.2685 0.4710 0.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9012 -75.4430 -75.5138 -1.9092 4.0609 -2.4393

JOB |

Energies

Energy Value Units
SCF Done: -578.425423861 Eh
Zero-point correction 0.244910 Eh
Thermal correction to Energy 0.258967 Eh
Thermal correction to Enthalpy 0.259911 Eh
Thermal correction to Gibbs Free Energy 0.203336 Eh
Sum of electronic and zero-point Energies -578.180514 Eh
Sum of electronic and thermal Energies -578.166457 Eh
Sum of electronic and thermal Enthalpies -578.165513 Eh
Sum of electronic and thermal Free Energies -578.222088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4901 0.4687 0.2590 0.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3963 -77.4331 -74.2138 0.0464 4.5300 -1.3272

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