GENERAL INFO

Title: 000059083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
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: -734.277314057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0372 -0.0154 1.0972 1.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0903 -98.6780 -103.7001 -5.3211 4.9532 1.4686

JOB |

Energies

Energy Value Units
SCF Done: -734.277384493 Eh
Zero-point correction 0.334608 Eh
Thermal correction to Energy 0.353004 Eh
Thermal correction to Enthalpy 0.353948 Eh
Thermal correction to Gibbs Free Energy 0.286616 Eh
Sum of electronic and zero-point Energies -733.942776 Eh
Sum of electronic and thermal Energies -733.924381 Eh
Sum of electronic and thermal Enthalpies -733.923437 Eh
Sum of electronic and thermal Free Energies -733.990769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0368 0.2626 -1.0655 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1754 -100.3444 -103.0571 6.4640 -4.0298 2.2468

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