GENERAL INFO

Title: 000041448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27413
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: -916.650361325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 0.8849 0.3629 2.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0801 -111.8345 -118.2963 -7.9701 -5.8632 -9.9501

JOB |

Energies

Energy Value Units
SCF Done: -916.650347990 Eh
Zero-point correction 0.240158 Eh
Thermal correction to Energy 0.256449 Eh
Thermal correction to Enthalpy 0.257393 Eh
Thermal correction to Gibbs Free Energy 0.193640 Eh
Sum of electronic and zero-point Energies -916.410190 Eh
Sum of electronic and thermal Energies -916.393899 Eh
Sum of electronic and thermal Enthalpies -916.392955 Eh
Sum of electronic and thermal Free Energies -916.456708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8225 0.9516 -0.2942 2.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0342 -113.6704 -116.0517 9.0951 -5.5687 10.1802

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