GENERAL INFO

Title: 000069774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49661
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: -916.666211122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9837 1.8382 -0.2252 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7558 -117.4265 -117.3899 10.0241 0.4178 0.5509

JOB |

Energies

Energy Value Units
SCF Done: -916.666211420 Eh
Zero-point correction 0.238867 Eh
Thermal correction to Energy 0.255708 Eh
Thermal correction to Enthalpy 0.256652 Eh
Thermal correction to Gibbs Free Energy 0.192907 Eh
Sum of electronic and zero-point Energies -916.427345 Eh
Sum of electronic and thermal Energies -916.410503 Eh
Sum of electronic and thermal Enthalpies -916.409559 Eh
Sum of electronic and thermal Free Energies -916.473304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9624 -1.8971 0.0224 4.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0897 -117.7335 -117.3633 -9.2972 0.0078 -0.0741

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