GENERAL INFO

Title: 000257993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.687321751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5732 2.6841 1.0787 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9371 -97.1570 -108.8118 12.2657 4.6454 -2.4659

JOB |

Energies

Energy Value Units
SCF Done: -768.687298780 Eh
Zero-point correction 0.273813 Eh
Thermal correction to Energy 0.290474 Eh
Thermal correction to Enthalpy 0.291419 Eh
Thermal correction to Gibbs Free Energy 0.226741 Eh
Sum of electronic and zero-point Energies -768.413486 Eh
Sum of electronic and thermal Energies -768.396824 Eh
Sum of electronic and thermal Enthalpies -768.395880 Eh
Sum of electronic and thermal Free Energies -768.460558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5198 -2.6348 1.2185 2.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3194 -97.4199 -109.2135 11.4956 -4.8828 2.1728

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