GENERAL INFO

Title: 000176609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -733.028123258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9396 -1.4222 2.2355 6.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9210 -95.4782 -106.0492 -9.0885 0.2906 5.1149

JOB |

Energies

Energy Value Units
SCF Done: -733.028124873 Eh
Zero-point correction 0.309648 Eh
Thermal correction to Energy 0.327584 Eh
Thermal correction to Enthalpy 0.328528 Eh
Thermal correction to Gibbs Free Energy 0.264910 Eh
Sum of electronic and zero-point Energies -732.718477 Eh
Sum of electronic and thermal Energies -732.700541 Eh
Sum of electronic and thermal Enthalpies -732.699597 Eh
Sum of electronic and thermal Free Energies -732.763215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9273 -1.4244 -2.2667 6.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0999 -95.4223 -106.2176 9.2605 0.4617 -4.9066

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