GENERAL INFO

Title: 000096191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64549
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: -916.646355043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4181 0.1416 1.8016 1.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2658 -110.9621 -117.6728 -7.2421 1.4912 6.9658

JOB |

Energies

Energy Value Units
SCF Done: -916.646372303 Eh
Zero-point correction 0.238455 Eh
Thermal correction to Energy 0.255503 Eh
Thermal correction to Enthalpy 0.256448 Eh
Thermal correction to Gibbs Free Energy 0.194311 Eh
Sum of electronic and zero-point Energies -916.407917 Eh
Sum of electronic and thermal Energies -916.390869 Eh
Sum of electronic and thermal Enthalpies -916.389925 Eh
Sum of electronic and thermal Free Energies -916.452062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4543 0.1161 1.7946 1.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7907 -111.4501 -117.6173 -7.0465 1.3114 6.8711

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