GENERAL INFO

Title: 000226663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143827
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: -806.829927167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6846 -0.2449 -1.5498 1.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9583 -100.0515 -119.2448 2.5217 -6.5745 4.9802

JOB |

Energies

Energy Value Units
SCF Done: -806.829926853 Eh
Zero-point correction 0.281753 Eh
Thermal correction to Energy 0.298235 Eh
Thermal correction to Enthalpy 0.299179 Eh
Thermal correction to Gibbs Free Energy 0.234148 Eh
Sum of electronic and zero-point Energies -806.548174 Eh
Sum of electronic and thermal Energies -806.531692 Eh
Sum of electronic and thermal Enthalpies -806.530748 Eh
Sum of electronic and thermal Free Energies -806.595779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6857 -0.2425 -1.5497 1.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2644 -100.0670 -119.2151 2.5956 -6.2188 4.9775

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