GENERAL INFO

Title: 000256987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162155
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: -841.479976483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8720 -2.0868 3.3017 4.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8749 -114.7990 -115.8142 -3.9775 6.7840 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -841.480048127 Eh
Zero-point correction 0.234905 Eh
Thermal correction to Energy 0.250378 Eh
Thermal correction to Enthalpy 0.251322 Eh
Thermal correction to Gibbs Free Energy 0.191508 Eh
Sum of electronic and zero-point Energies -841.245143 Eh
Sum of electronic and thermal Energies -841.229670 Eh
Sum of electronic and thermal Enthalpies -841.228726 Eh
Sum of electronic and thermal Free Energies -841.288540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1643 -3.6730 -0.0032 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4904 -112.9265 -115.0801 -10.8675 -0.0346 -0.0320

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