GENERAL INFO

Title: 000213728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124325
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: -841.478137897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1835 5.4839 1.4493 5.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7689 -110.0204 -114.7124 -14.4899 -4.9486 1.3133

JOB |

Energies

Energy Value Units
SCF Done: -841.478161699 Eh
Zero-point correction 0.235498 Eh
Thermal correction to Energy 0.250958 Eh
Thermal correction to Enthalpy 0.251902 Eh
Thermal correction to Gibbs Free Energy 0.191865 Eh
Sum of electronic and zero-point Energies -841.242664 Eh
Sum of electronic and thermal Energies -841.227204 Eh
Sum of electronic and thermal Enthalpies -841.226260 Eh
Sum of electronic and thermal Free Energies -841.286297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0917 5.6746 0.0063 5.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2387 -110.5637 -115.0892 14.4335 -0.0041 0.0113

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