GENERAL INFO

Title: 000156743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95383
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: -1068.12419744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2764 -0.6780 -3.4796 3.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8847 -131.2632 -118.8990 -1.2336 11.6671 12.1984

JOB |

Energies

Energy Value Units
SCF Done: -1068.12417905 Eh
Zero-point correction 0.268956 Eh
Thermal correction to Energy 0.288095 Eh
Thermal correction to Enthalpy 0.289039 Eh
Thermal correction to Gibbs Free Energy 0.221667 Eh
Sum of electronic and zero-point Energies -1067.855223 Eh
Sum of electronic and thermal Energies -1067.836084 Eh
Sum of electronic and thermal Enthalpies -1067.835140 Eh
Sum of electronic and thermal Free Energies -1067.902513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2423 1.5150 3.2186 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1745 -124.8651 -125.6279 -1.4966 -11.4678 13.4971

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