GENERAL INFO

Title: 000257909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.762465052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3464 1.7594 1.5107 3.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0747 -112.9475 -111.6489 -6.8383 -13.3890 -1.8447

JOB |

Energies

Energy Value Units
SCF Done: -806.762422460 Eh
Zero-point correction 0.279205 Eh
Thermal correction to Energy 0.296589 Eh
Thermal correction to Enthalpy 0.297534 Eh
Thermal correction to Gibbs Free Energy 0.232008 Eh
Sum of electronic and zero-point Energies -806.483218 Eh
Sum of electronic and thermal Energies -806.465833 Eh
Sum of electronic and thermal Enthalpies -806.464889 Eh
Sum of electronic and thermal Free Energies -806.530414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3282 -2.3249 -0.2407 3.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2406 -114.4973 -110.8714 -14.7005 2.5000 -0.8140

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