GENERAL INFO

Title: 000158019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 6
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: -1068.07805584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8909 0.3844 2.4523 3.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0944 -116.7146 -129.3819 7.7678 7.7545 -6.0335

JOB |

Energies

Energy Value Units
SCF Done: -1068.07804116 Eh
Zero-point correction 0.267344 Eh
Thermal correction to Energy 0.287943 Eh
Thermal correction to Enthalpy 0.288888 Eh
Thermal correction to Gibbs Free Energy 0.217842 Eh
Sum of electronic and zero-point Energies -1067.810698 Eh
Sum of electronic and thermal Energies -1067.790098 Eh
Sum of electronic and thermal Enthalpies -1067.789154 Eh
Sum of electronic and thermal Free Energies -1067.860199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9763 -0.4642 2.3700 3.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9823 -116.6647 -130.0150 7.9109 -6.5882 6.3833

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