GENERAL INFO

Title: 000283900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.595239801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1781 0.0093 1.4575 6.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8352 -106.4199 -105.4385 -7.5805 1.1725 4.0896

JOB |

Energies

Energy Value Units
SCF Done: -805.595265381 Eh
Zero-point correction 0.258160 Eh
Thermal correction to Energy 0.274242 Eh
Thermal correction to Enthalpy 0.275186 Eh
Thermal correction to Gibbs Free Energy 0.213641 Eh
Sum of electronic and zero-point Energies -805.337105 Eh
Sum of electronic and thermal Energies -805.321024 Eh
Sum of electronic and thermal Enthalpies -805.320079 Eh
Sum of electronic and thermal Free Energies -805.381625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2223 -0.0396 -1.2558 6.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4101 -105.6134 -106.4119 7.3604 -1.5397 3.8278

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