GENERAL INFO

Title: 000057878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.429497541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6400 1.3663 -1.0834 3.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6366 -106.4297 -108.1842 -8.5588 -5.3181 -0.6569

JOB |

Energies

Energy Value Units
SCF Done: -809.429498921 Eh
Zero-point correction 0.337682 Eh
Thermal correction to Energy 0.358247 Eh
Thermal correction to Enthalpy 0.359191 Eh
Thermal correction to Gibbs Free Energy 0.286110 Eh
Sum of electronic and zero-point Energies -809.091817 Eh
Sum of electronic and thermal Energies -809.071252 Eh
Sum of electronic and thermal Enthalpies -809.070308 Eh
Sum of electronic and thermal Free Energies -809.143389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5926 1.3889 -1.1656 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2708 -106.6253 -107.8967 -8.7424 -5.1930 -0.3995

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