GENERAL INFO

Title: 000293187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190749
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: -916.680593362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -4.0984 -0.5802 4.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1232 -128.2028 -117.5424 -20.6768 -2.8781 -2.0313

JOB |

Energies

Energy Value Units
SCF Done: -916.680590839 Eh
Zero-point correction 0.237357 Eh
Thermal correction to Energy 0.254035 Eh
Thermal correction to Enthalpy 0.254979 Eh
Thermal correction to Gibbs Free Energy 0.191115 Eh
Sum of electronic and zero-point Energies -916.443234 Eh
Sum of electronic and thermal Energies -916.426556 Eh
Sum of electronic and thermal Enthalpies -916.425611 Eh
Sum of electronic and thermal Free Energies -916.489476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1485 -4.1365 0.0261 4.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9194 -127.3011 -117.1858 -22.9882 -0.0773 -0.0284

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