GENERAL INFO

Title: 000281075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176110
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: -809.319866845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6247 -3.5797 1.6439 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7576 -118.5050 -102.9425 -1.1229 -4.7440 5.6330

JOB |

Energies

Energy Value Units
SCF Done: -809.319876757 Eh
Zero-point correction 0.339830 Eh
Thermal correction to Energy 0.357357 Eh
Thermal correction to Enthalpy 0.358301 Eh
Thermal correction to Gibbs Free Energy 0.297033 Eh
Sum of electronic and zero-point Energies -808.980047 Eh
Sum of electronic and thermal Energies -808.962519 Eh
Sum of electronic and thermal Enthalpies -808.961575 Eh
Sum of electronic and thermal Free Energies -809.022844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7312 -3.4251 1.6691 6.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8896 -118.8764 -103.0817 -0.7303 -4.8508 5.8907

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