GENERAL INFO

Title: 000243366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147771
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: -734.277156399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 -1.3405 1.0518 1.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8379 -101.3705 -108.2114 -3.6730 4.0182 4.6320

JOB |

Energies

Energy Value Units
SCF Done: -734.277150626 Eh
Zero-point correction 0.332009 Eh
Thermal correction to Energy 0.351533 Eh
Thermal correction to Enthalpy 0.352477 Eh
Thermal correction to Gibbs Free Energy 0.282527 Eh
Sum of electronic and zero-point Energies -733.945142 Eh
Sum of electronic and thermal Energies -733.925618 Eh
Sum of electronic and thermal Enthalpies -733.924673 Eh
Sum of electronic and thermal Free Energies -733.994623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2400 1.3403 -1.0518 1.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7661 -101.4379 -108.1802 3.6394 -3.6660 4.6313

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