GENERAL INFO

Title: 000272479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.171641243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5129 2.8426 1.6536 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3123 -103.3561 -109.3608 -6.0534 -4.3657 -2.8256

JOB |

Energies

Energy Value Units
SCF Done: -808.171643141 Eh
Zero-point correction 0.319739 Eh
Thermal correction to Energy 0.336985 Eh
Thermal correction to Enthalpy 0.337930 Eh
Thermal correction to Gibbs Free Energy 0.275174 Eh
Sum of electronic and zero-point Energies -807.851904 Eh
Sum of electronic and thermal Energies -807.834658 Eh
Sum of electronic and thermal Enthalpies -807.833714 Eh
Sum of electronic and thermal Free Energies -807.896469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4996 -2.8167 1.7012 3.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2529 -103.2599 -109.5825 -5.9709 4.3210 2.8309

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