GENERAL INFO

Title: 000228414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.230155761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8106 1.6449 1.3485 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1578 -104.1524 -104.7605 4.8474 2.8549 -4.8613

JOB |

Energies

Energy Value Units
SCF Done: -808.230159928 Eh
Zero-point correction 0.317794 Eh
Thermal correction to Energy 0.335661 Eh
Thermal correction to Enthalpy 0.336605 Eh
Thermal correction to Gibbs Free Energy 0.270931 Eh
Sum of electronic and zero-point Energies -807.912366 Eh
Sum of electronic and thermal Energies -807.894499 Eh
Sum of electronic and thermal Enthalpies -807.893555 Eh
Sum of electronic and thermal Free Energies -807.959229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7557 -1.6016 -1.5056 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4624 -103.4978 -105.7070 -4.6950 -3.3300 -4.8326

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