GENERAL INFO

Title: 000252381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154319
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: -806.780956864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6880 0.4840 0.9422 1.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7020 -101.1181 -115.4115 -20.0939 -3.6640 2.1034

JOB |

Energies

Energy Value Units
SCF Done: -806.780951562 Eh
Zero-point correction 0.281477 Eh
Thermal correction to Energy 0.297839 Eh
Thermal correction to Enthalpy 0.298783 Eh
Thermal correction to Gibbs Free Energy 0.237422 Eh
Sum of electronic and zero-point Energies -806.499475 Eh
Sum of electronic and thermal Energies -806.483113 Eh
Sum of electronic and thermal Enthalpies -806.482168 Eh
Sum of electronic and thermal Free Energies -806.543530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6842 0.5114 -0.9304 1.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3734 -101.4322 -115.5026 20.0845 -3.3170 -1.7757

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