GENERAL INFO

Title: 000160512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -657.915892292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7144 1.3907 2.2493 3.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1886 -92.4118 -94.4072 -1.7005 -2.8293 -3.2924

JOB |

Energies

Energy Value Units
SCF Done: -657.915837116 Eh
Zero-point correction 0.305081 Eh
Thermal correction to Energy 0.322361 Eh
Thermal correction to Enthalpy 0.323305 Eh
Thermal correction to Gibbs Free Energy 0.256398 Eh
Sum of electronic and zero-point Energies -657.610756 Eh
Sum of electronic and thermal Energies -657.593476 Eh
Sum of electronic and thermal Enthalpies -657.592532 Eh
Sum of electronic and thermal Free Energies -657.659439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7749 -0.8153 -2.4739 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1908 -91.0845 -96.1294 0.8357 2.7351 -2.6197

Report data Creative Commons License
This HTML file Creative Commons License