GENERAL INFO

Title: 000217040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125822
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: -697.184598571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7743 0.7964 1.4870 2.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5699 -99.1836 -107.1781 -5.4479 -9.9624 -3.6985

JOB |

Energies

Energy Value Units
SCF Done: -697.184608977 Eh
Zero-point correction 0.341465 Eh
Thermal correction to Energy 0.357116 Eh
Thermal correction to Enthalpy 0.358060 Eh
Thermal correction to Gibbs Free Energy 0.298030 Eh
Sum of electronic and zero-point Energies -696.843144 Eh
Sum of electronic and thermal Energies -696.827493 Eh
Sum of electronic and thermal Enthalpies -696.826549 Eh
Sum of electronic and thermal Free Energies -696.886579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7689 0.8049 -1.4888 2.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4776 -99.1990 -107.1075 5.4800 -9.8392 3.7316

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