GENERAL INFO

Title: 000227904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.284740463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0187 1.7554 0.8703 2.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5329 -105.8803 -104.4424 2.8950 3.4203 0.4412

JOB |

Energies

Energy Value Units
SCF Done: -734.284712073 Eh
Zero-point correction 0.334354 Eh
Thermal correction to Energy 0.353335 Eh
Thermal correction to Enthalpy 0.354279 Eh
Thermal correction to Gibbs Free Energy 0.284456 Eh
Sum of electronic and zero-point Energies -733.950358 Eh
Sum of electronic and thermal Energies -733.931377 Eh
Sum of electronic and thermal Enthalpies -733.930433 Eh
Sum of electronic and thermal Free Energies -734.000256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0501 -1.9244 0.2636 2.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3716 -105.0641 -105.4151 -4.4622 -0.7110 1.0193

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