GENERAL INFO

Title: 000239442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.954521525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4192 1.4941 -1.0349 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7285 -101.5527 -109.1808 3.6863 -7.5959 2.0963

JOB |

Energies

Energy Value Units
SCF Done: -769.954444348 Eh
Zero-point correction 0.297541 Eh
Thermal correction to Energy 0.313710 Eh
Thermal correction to Enthalpy 0.314654 Eh
Thermal correction to Gibbs Free Energy 0.252845 Eh
Sum of electronic and zero-point Energies -769.656904 Eh
Sum of electronic and thermal Energies -769.640735 Eh
Sum of electronic and thermal Enthalpies -769.639790 Eh
Sum of electronic and thermal Free Energies -769.701599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4204 1.6147 -0.8343 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3282 -102.0987 -108.3515 3.9536 -6.8790 3.1457

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