GENERAL INFO

Title: 000128169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -810.523446398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6365 -1.7230 -2.0405 3.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7473 -101.3418 -106.6584 1.0423 -1.3743 -1.7370

JOB |

Energies

Energy Value Units
SCF Done: -810.523585859 Eh
Zero-point correction 0.360636 Eh
Thermal correction to Energy 0.379378 Eh
Thermal correction to Enthalpy 0.380322 Eh
Thermal correction to Gibbs Free Energy 0.317336 Eh
Sum of electronic and zero-point Energies -810.162950 Eh
Sum of electronic and thermal Energies -810.144208 Eh
Sum of electronic and thermal Enthalpies -810.143263 Eh
Sum of electronic and thermal Free Energies -810.206249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6243 -1.4923 2.2287 3.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8357 -101.1098 -107.1645 -1.3892 -1.6522 1.2567

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