GENERAL INFO

Title: 000275797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173264
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: -805.620321811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 1.1410 0.4483 1.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2154 -102.3009 -110.8809 0.0578 0.0136 -11.4485

JOB |

Energies

Energy Value Units
SCF Done: -805.620413321 Eh
Zero-point correction 0.261833 Eh
Thermal correction to Energy 0.276193 Eh
Thermal correction to Enthalpy 0.277137 Eh
Thermal correction to Gibbs Free Energy 0.220933 Eh
Sum of electronic and zero-point Energies -805.358580 Eh
Sum of electronic and thermal Energies -805.344221 Eh
Sum of electronic and thermal Enthalpies -805.343277 Eh
Sum of electronic and thermal Free Energies -805.399481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.1030 -0.5347 1.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2153 -100.4644 -112.5786 -0.0186 0.0116 -10.6036

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