GENERAL INFO

Title: 000285109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178293
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: -806.774412279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 2.4413 0.1996 2.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9650 -112.2626 -118.0906 5.4885 1.4194 0.3801

JOB |

Energies

Energy Value Units
SCF Done: -806.774388742 Eh
Zero-point correction 0.278796 Eh
Thermal correction to Energy 0.295873 Eh
Thermal correction to Enthalpy 0.296818 Eh
Thermal correction to Gibbs Free Energy 0.231106 Eh
Sum of electronic and zero-point Energies -806.495592 Eh
Sum of electronic and thermal Energies -806.478515 Eh
Sum of electronic and thermal Enthalpies -806.477571 Eh
Sum of electronic and thermal Free Energies -806.543283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -2.4494 0.0337 2.4497

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8780 -112.5233 -118.1283 -5.3766 -0.2849 -0.0045

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