GENERAL INFO

Title: 000274364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169943
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: -806.774123690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5856 0.1545 -0.7295 1.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0843 -108.5518 -101.3388 1.4434 -7.8790 3.8309

JOB |

Energies

Energy Value Units
SCF Done: -806.774135187 Eh
Zero-point correction 0.279938 Eh
Thermal correction to Energy 0.296795 Eh
Thermal correction to Enthalpy 0.297739 Eh
Thermal correction to Gibbs Free Energy 0.234544 Eh
Sum of electronic and zero-point Energies -806.494198 Eh
Sum of electronic and thermal Energies -806.477340 Eh
Sum of electronic and thermal Enthalpies -806.476396 Eh
Sum of electronic and thermal Free Energies -806.539592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5705 -0.1081 0.7695 1.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6906 -108.7438 -101.4352 -1.7162 8.1616 2.9392

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