GENERAL INFO

Title: 000236309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136496
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: -734.251068786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5000 0.1340 0.0744 2.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9879 -98.6278 -101.4945 -3.3627 -0.1203 -0.9399

JOB |

Energies

Energy Value Units
SCF Done: -734.251128717 Eh
Zero-point correction 0.335456 Eh
Thermal correction to Energy 0.352879 Eh
Thermal correction to Enthalpy 0.353823 Eh
Thermal correction to Gibbs Free Energy 0.289772 Eh
Sum of electronic and zero-point Energies -733.915673 Eh
Sum of electronic and thermal Energies -733.898250 Eh
Sum of electronic and thermal Enthalpies -733.897306 Eh
Sum of electronic and thermal Free Energies -733.961356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5033 -0.0583 0.0483 2.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5421 -98.8224 -101.5006 -3.4050 0.0982 0.9686

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