GENERAL INFO

Title: 000092386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.201563631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8260 -0.5977 -0.0735 2.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4732 -109.2533 -111.7751 -14.4994 -0.5694 0.0535

JOB |

Energies

Energy Value Units
SCF Done: -808.201573818 Eh
Zero-point correction 0.315739 Eh
Thermal correction to Energy 0.335166 Eh
Thermal correction to Enthalpy 0.336110 Eh
Thermal correction to Gibbs Free Energy 0.265314 Eh
Sum of electronic and zero-point Energies -807.885835 Eh
Sum of electronic and thermal Energies -807.866408 Eh
Sum of electronic and thermal Enthalpies -807.865464 Eh
Sum of electronic and thermal Free Energies -807.936260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8249 -0.6064 -0.0344 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4340 -109.3248 -111.7784 -14.3386 -0.2406 -0.0270

Report data Creative Commons License
This HTML file Creative Commons License