GENERAL INFO

Title: 000298889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.624799828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7925 -2.7572 2.0090 3.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2663 -103.9031 -106.6199 0.6411 -2.2756 3.3515

JOB |

Energies

Energy Value Units
SCF Done: -731.624806223 Eh
Zero-point correction 0.275887 Eh
Thermal correction to Energy 0.291102 Eh
Thermal correction to Enthalpy 0.292047 Eh
Thermal correction to Gibbs Free Energy 0.230533 Eh
Sum of electronic and zero-point Energies -731.348919 Eh
Sum of electronic and thermal Energies -731.333704 Eh
Sum of electronic and thermal Enthalpies -731.332760 Eh
Sum of electronic and thermal Free Energies -731.394273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7586 -3.2600 -1.0312 3.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4769 -108.5096 -101.8895 2.1189 -1.0459 -0.0396

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