GENERAL INFO

Title: 000282986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180585
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: -697.182417144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4252 -2.9292 -1.0802 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9723 -107.4512 -102.7836 -8.3082 -4.8811 -0.7144

JOB |

Energies

Energy Value Units
SCF Done: -697.182413883 Eh
Zero-point correction 0.337766 Eh
Thermal correction to Energy 0.354879 Eh
Thermal correction to Enthalpy 0.355823 Eh
Thermal correction to Gibbs Free Energy 0.293200 Eh
Sum of electronic and zero-point Energies -696.844648 Eh
Sum of electronic and thermal Energies -696.827535 Eh
Sum of electronic and thermal Enthalpies -696.826591 Eh
Sum of electronic and thermal Free Energies -696.889214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -2.9066 -1.2018 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6518 -107.7026 -102.9857 -8.1241 -5.0652 -1.0438

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