GENERAL INFO

Title: 000225564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134524
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: -698.376771327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 0.1685 1.5051 1.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9733 -109.0401 -99.8034 -1.6699 10.1854 -1.6726

JOB |

Energies

Energy Value Units
SCF Done: -698.376802271 Eh
Zero-point correction 0.359994 Eh
Thermal correction to Energy 0.377676 Eh
Thermal correction to Enthalpy 0.378620 Eh
Thermal correction to Gibbs Free Energy 0.314429 Eh
Sum of electronic and zero-point Energies -698.016808 Eh
Sum of electronic and thermal Energies -697.999126 Eh
Sum of electronic and thermal Enthalpies -697.998182 Eh
Sum of electronic and thermal Free Energies -698.062374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4512 0.1584 1.5075 1.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1694 -108.9049 -99.8846 -1.9517 10.3112 -2.0532

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