GENERAL INFO

Title: 000269447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163621
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: -769.896712841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6056 -0.0238 4.5549 4.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1555 -95.0671 -112.5411 10.7333 -6.0229 6.3607

JOB |

Energies

Energy Value Units
SCF Done: -769.896705648 Eh
Zero-point correction 0.297235 Eh
Thermal correction to Energy 0.313596 Eh
Thermal correction to Enthalpy 0.314540 Eh
Thermal correction to Gibbs Free Energy 0.254029 Eh
Sum of electronic and zero-point Energies -769.599471 Eh
Sum of electronic and thermal Energies -769.583110 Eh
Sum of electronic and thermal Enthalpies -769.582166 Eh
Sum of electronic and thermal Free Energies -769.642677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8795 -2.0778 -3.9337 4.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1830 -104.8970 -104.1460 -13.2263 0.3207 -9.4879

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