GENERAL INFO

Title: 000292268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181238
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: -809.375184451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5333 4.9040 0.3197 4.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9968 -126.0137 -109.7199 -8.9705 -11.7571 -6.4450

JOB |

Energies

Energy Value Units
SCF Done: -809.375179836 Eh
Zero-point correction 0.339874 Eh
Thermal correction to Energy 0.358481 Eh
Thermal correction to Enthalpy 0.359426 Eh
Thermal correction to Gibbs Free Energy 0.293954 Eh
Sum of electronic and zero-point Energies -809.035306 Eh
Sum of electronic and thermal Energies -809.016698 Eh
Sum of electronic and thermal Enthalpies -809.015754 Eh
Sum of electronic and thermal Free Energies -809.081225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8269 -4.7075 -1.2610 4.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1925 -130.3180 -108.1470 -10.9426 8.3758 0.0832

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