GENERAL INFO

Title: 000147157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 3
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: -841.481663588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8252 5.7041 -0.4497 5.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9652 -111.2468 -115.1322 -17.8789 1.2382 0.3737

JOB |

Energies

Energy Value Units
SCF Done: -841.481662093 Eh
Zero-point correction 0.235249 Eh
Thermal correction to Energy 0.250759 Eh
Thermal correction to Enthalpy 0.251703 Eh
Thermal correction to Gibbs Free Energy 0.191102 Eh
Sum of electronic and zero-point Energies -841.246413 Eh
Sum of electronic and thermal Energies -841.230903 Eh
Sum of electronic and thermal Enthalpies -841.229959 Eh
Sum of electronic and thermal Free Energies -841.290560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7338 -5.7341 0.0452 5.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2475 -112.0883 -115.0570 16.7615 -0.0860 0.3321

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