GENERAL INFO

Title: 000251444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O
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: -698.371686002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8612 -0.0505 1.4194 1.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8221 -105.5197 -98.2672 3.5775 7.5602 5.4224

JOB |

Energies

Energy Value Units
SCF Done: -698.371922942 Eh
Zero-point correction 0.360268 Eh
Thermal correction to Energy 0.377577 Eh
Thermal correction to Enthalpy 0.378521 Eh
Thermal correction to Gibbs Free Energy 0.315983 Eh
Sum of electronic and zero-point Energies -698.011655 Eh
Sum of electronic and thermal Energies -697.994346 Eh
Sum of electronic and thermal Enthalpies -697.993402 Eh
Sum of electronic and thermal Free Energies -698.055940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8587 -0.0898 -1.4192 1.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9947 -104.4837 -99.3621 -4.3314 -7.4351 5.9514

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