GENERAL INFO

Title: 000288694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183956
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: -697.159330808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 1.0463 0.5276 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1508 -100.4767 -106.2157 1.3829 1.5459 -0.3083

JOB |

Energies

Energy Value Units
SCF Done: -697.159364335 Eh
Zero-point correction 0.339005 Eh
Thermal correction to Energy 0.354722 Eh
Thermal correction to Enthalpy 0.355666 Eh
Thermal correction to Gibbs Free Energy 0.298583 Eh
Sum of electronic and zero-point Energies -696.820359 Eh
Sum of electronic and thermal Energies -696.804642 Eh
Sum of electronic and thermal Enthalpies -696.803698 Eh
Sum of electronic and thermal Free Energies -696.860781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6402 -1.0354 -0.5486 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0262 -100.3673 -106.2204 -1.2147 -1.5324 -0.1581

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