GENERAL INFO

Title: 000237463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2
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: -772.283501825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1509 -1.1319 -0.5294 2.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6787 -111.2981 -105.3895 3.2835 1.6884 -3.1647

JOB |

Energies

Energy Value Units
SCF Done: -772.283514705 Eh
Zero-point correction 0.341054 Eh
Thermal correction to Energy 0.359361 Eh
Thermal correction to Enthalpy 0.360305 Eh
Thermal correction to Gibbs Free Energy 0.292912 Eh
Sum of electronic and zero-point Energies -771.942461 Eh
Sum of electronic and thermal Energies -771.924154 Eh
Sum of electronic and thermal Enthalpies -771.923210 Eh
Sum of electronic and thermal Free Energies -771.990603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 -0.2371 -1.1695 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7290 -104.1851 -112.6826 -0.8920 -2.6458 -1.2664

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