GENERAL INFO

Title: 000220716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O3
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: -809.406937541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1605 -0.5500 -2.7751 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5854 -100.8707 -112.4223 -0.1192 11.6066 5.4746

JOB |

Energies

Energy Value Units
SCF Done: -809.406908775 Eh
Zero-point correction 0.336987 Eh
Thermal correction to Energy 0.357213 Eh
Thermal correction to Enthalpy 0.358157 Eh
Thermal correction to Gibbs Free Energy 0.284092 Eh
Sum of electronic and zero-point Energies -809.069922 Eh
Sum of electronic and thermal Energies -809.049696 Eh
Sum of electronic and thermal Enthalpies -809.048752 Eh
Sum of electronic and thermal Free Energies -809.122817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 -1.1993 2.5627 3.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6983 -98.9229 -114.2874 -2.6622 11.4584 -2.2481

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