GENERAL INFO

Title: 000265711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.489124472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0692 -4.5024 -1.9379 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7586 -118.6624 -110.1164 13.1221 5.1364 0.3705

JOB |

Energies

Energy Value Units
SCF Done: -841.489093751 Eh
Zero-point correction 0.234296 Eh
Thermal correction to Energy 0.250164 Eh
Thermal correction to Enthalpy 0.251108 Eh
Thermal correction to Gibbs Free Energy 0.189255 Eh
Sum of electronic and zero-point Energies -841.254798 Eh
Sum of electronic and thermal Energies -841.238930 Eh
Sum of electronic and thermal Enthalpies -841.237986 Eh
Sum of electronic and thermal Free Energies -841.299839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0988 -4.8764 0.0746 6.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4490 -116.3751 -111.8169 14.3983 -0.8348 3.8068

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