GENERAL INFO

Title: 000226698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O
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: -697.184169869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3134 -3.0383 -0.1243 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7780 -102.2940 -105.3019 -13.5071 -0.4176 -0.6016

JOB |

Energies

Energy Value Units
SCF Done: -697.184180660 Eh
Zero-point correction 0.335900 Eh
Thermal correction to Energy 0.353520 Eh
Thermal correction to Enthalpy 0.354464 Eh
Thermal correction to Gibbs Free Energy 0.292372 Eh
Sum of electronic and zero-point Energies -696.848281 Eh
Sum of electronic and thermal Energies -696.830661 Eh
Sum of electronic and thermal Enthalpies -696.829717 Eh
Sum of electronic and thermal Free Energies -696.891809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3021 -3.0529 -0.0302 4.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2122 -102.3485 -105.2746 13.7613 0.0716 0.1593

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