GENERAL INFO

Title: 000100574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 4
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: -916.679688630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5294 0.6641 0.0113 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6316 -127.6718 -117.4573 11.4407 -0.2056 0.2430

JOB |

Energies

Energy Value Units
SCF Done: -916.679694863 Eh
Zero-point correction 0.237893 Eh
Thermal correction to Energy 0.254503 Eh
Thermal correction to Enthalpy 0.255447 Eh
Thermal correction to Gibbs Free Energy 0.194570 Eh
Sum of electronic and zero-point Energies -916.441801 Eh
Sum of electronic and thermal Energies -916.425192 Eh
Sum of electronic and thermal Enthalpies -916.424248 Eh
Sum of electronic and thermal Free Energies -916.485125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5366 0.6359 0.0229 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0010 -127.9326 -117.4512 10.7818 0.0265 0.0692

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