GENERAL INFO

Title: 000272178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171465
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: -809.417379613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5918 -2.3640 1.6724 3.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2516 -112.5759 -109.8599 -5.2008 -0.1890 0.1656

JOB |

Energies

Energy Value Units
SCF Done: -809.417343799 Eh
Zero-point correction 0.338145 Eh
Thermal correction to Energy 0.358139 Eh
Thermal correction to Enthalpy 0.359083 Eh
Thermal correction to Gibbs Free Energy 0.285688 Eh
Sum of electronic and zero-point Energies -809.079198 Eh
Sum of electronic and thermal Energies -809.059205 Eh
Sum of electronic and thermal Enthalpies -809.058260 Eh
Sum of electronic and thermal Free Energies -809.131656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6948 2.0841 1.8689 3.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4308 -112.0302 -110.1226 -6.2087 -0.2963 -0.6693

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