GENERAL INFO

Title: 000055396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37112
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: -916.637453558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9680 1.7699 -0.5321 5.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5326 -115.7393 -113.2943 4.5159 -10.6183 10.6244

JOB |

Energies

Energy Value Units
SCF Done: -916.637450763 Eh
Zero-point correction 0.237076 Eh
Thermal correction to Energy 0.254591 Eh
Thermal correction to Enthalpy 0.255535 Eh
Thermal correction to Gibbs Free Energy 0.188710 Eh
Sum of electronic and zero-point Energies -916.400375 Eh
Sum of electronic and thermal Energies -916.382860 Eh
Sum of electronic and thermal Enthalpies -916.381915 Eh
Sum of electronic and thermal Free Energies -916.448741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9900 0.5192 1.7109 5.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2159 -104.3490 -124.5698 6.5887 -9.7187 3.2510

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