GENERAL INFO

Title: 000241851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.605184610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3987 -0.3776 -0.8756 1.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7036 -92.2663 -102.0833 -4.0260 0.5816 8.1475

JOB |

Energies

Energy Value Units
SCF Done: -693.605224621 Eh
Zero-point correction 0.271334 Eh
Thermal correction to Energy 0.285839 Eh
Thermal correction to Enthalpy 0.286783 Eh
Thermal correction to Gibbs Free Energy 0.230992 Eh
Sum of electronic and zero-point Energies -693.333890 Eh
Sum of electronic and thermal Energies -693.319386 Eh
Sum of electronic and thermal Enthalpies -693.318442 Eh
Sum of electronic and thermal Free Energies -693.374233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3905 0.4970 -0.8281 1.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4614 -91.6253 -102.0803 -3.9224 -1.5024 -7.7755

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