GENERAL INFO

Title: 000105273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86824
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: -810.582879489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0135 0.1452 0.0205 0.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3555 -97.5610 -112.4732 0.4688 0.7409 -0.6431

JOB |

Energies

Energy Value Units
SCF Done: -810.582979884 Eh
Zero-point correction 0.360448 Eh
Thermal correction to Energy 0.381400 Eh
Thermal correction to Enthalpy 0.382344 Eh
Thermal correction to Gibbs Free Energy 0.308970 Eh
Sum of electronic and zero-point Energies -810.222532 Eh
Sum of electronic and thermal Energies -810.201580 Eh
Sum of electronic and thermal Enthalpies -810.200636 Eh
Sum of electronic and thermal Free Energies -810.274010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0258 0.1435 -0.0168 0.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6627 -97.2546 -112.4552 -0.7214 0.6539 0.7893

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