GENERAL INFO

Title: 000078530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -840.289202550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0325 -6.5384 0.0002 6.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2375 -122.7969 -93.5072 -0.0519 0.0976 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -840.289202549 Eh
Zero-point correction 0.211283 Eh
Thermal correction to Energy 0.224847 Eh
Thermal correction to Enthalpy 0.225791 Eh
Thermal correction to Gibbs Free Energy 0.169908 Eh
Sum of electronic and zero-point Energies -840.077919 Eh
Sum of electronic and thermal Energies -840.064356 Eh
Sum of electronic and thermal Enthalpies -840.063412 Eh
Sum of electronic and thermal Free Energies -840.119294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.5385 0.0001 6.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2364 -122.6923 -93.5081 0.0000 0.1590 0.0007

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