GENERAL INFO

Title: 000231684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139869
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: -809.426772192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8062 0.4128 -2.5536 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8269 -105.0036 -114.4433 -1.3344 -1.4438 0.6097

JOB |

Energies

Energy Value Units
SCF Done: -809.426720811 Eh
Zero-point correction 0.338261 Eh
Thermal correction to Energy 0.357910 Eh
Thermal correction to Enthalpy 0.358854 Eh
Thermal correction to Gibbs Free Energy 0.288116 Eh
Sum of electronic and zero-point Energies -809.088460 Eh
Sum of electronic and thermal Energies -809.068811 Eh
Sum of electronic and thermal Enthalpies -809.067867 Eh
Sum of electronic and thermal Free Energies -809.138605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8403 -0.8679 -2.4252 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2343 -106.6050 -112.7005 -2.1222 -1.2414 -3.5839

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