GENERAL INFO

Title: 000265729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O3
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: -840.304860567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0964 5.1141 0.0007 5.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5619 -109.4751 -112.6710 -6.0395 -0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -840.304864987 Eh
Zero-point correction 0.214084 Eh
Thermal correction to Energy 0.228148 Eh
Thermal correction to Enthalpy 0.229092 Eh
Thermal correction to Gibbs Free Energy 0.172676 Eh
Sum of electronic and zero-point Energies -840.090781 Eh
Sum of electronic and thermal Energies -840.076717 Eh
Sum of electronic and thermal Enthalpies -840.075773 Eh
Sum of electronic and thermal Free Energies -840.132189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1370 -5.0893 0.0007 5.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7405 -109.4425 -112.6712 -6.3547 -0.0005 -0.0011

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