GENERAL INFO

Title: 000281643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191793
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: -841.522891049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2811 -3.0604 0.1251 3.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3904 -89.1480 -114.9675 -13.1406 0.8861 -1.2054

JOB |

Energies

Energy Value Units
SCF Done: -841.522917563 Eh
Zero-point correction 0.236292 Eh
Thermal correction to Energy 0.251677 Eh
Thermal correction to Enthalpy 0.252621 Eh
Thermal correction to Gibbs Free Energy 0.193254 Eh
Sum of electronic and zero-point Energies -841.286626 Eh
Sum of electronic and thermal Energies -841.271240 Eh
Sum of electronic and thermal Enthalpies -841.270296 Eh
Sum of electronic and thermal Free Energies -841.329663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9626 -3.1777 0.0087 3.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4020 -91.6296 -115.0273 12.9693 -0.0245 -0.0025

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