GENERAL INFO

Title: 000055570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 1
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: -728.089678206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6643 4.5165 -0.0015 4.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8716 -100.7919 -109.3262 4.7868 -0.0002 0.0151

JOB |

Energies

Energy Value Units
SCF Done: -728.089659854 Eh
Zero-point correction 0.213107 Eh
Thermal correction to Energy 0.225261 Eh
Thermal correction to Enthalpy 0.226205 Eh
Thermal correction to Gibbs Free Energy 0.174876 Eh
Sum of electronic and zero-point Energies -727.876553 Eh
Sum of electronic and thermal Energies -727.864399 Eh
Sum of electronic and thermal Enthalpies -727.863455 Eh
Sum of electronic and thermal Free Energies -727.914784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7425 -4.4869 0.0028 4.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9927 -100.5186 -109.3254 -5.0598 0.0020 0.0137

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