GENERAL INFO

Title: 000240468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.649592149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6085 -0.2551 0.3625 3.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0600 -115.2389 -113.4478 -4.5362 1.9513 -7.7720

JOB |

Energies

Energy Value Units
SCF Done: -916.649610040 Eh
Zero-point correction 0.237860 Eh
Thermal correction to Energy 0.255227 Eh
Thermal correction to Enthalpy 0.256171 Eh
Thermal correction to Gibbs Free Energy 0.190203 Eh
Sum of electronic and zero-point Energies -916.411750 Eh
Sum of electronic and thermal Energies -916.394383 Eh
Sum of electronic and thermal Enthalpies -916.393439 Eh
Sum of electronic and thermal Free Energies -916.459407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5620 0.7087 0.1683 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0932 -108.3702 -121.0371 -3.5567 0.4364 4.0992

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