GENERAL INFO

Title: 000153441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1106.14712931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3279 3.8400 1.5430 6.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7740 -130.4910 -134.8621 -1.8106 -9.4683 3.2595

JOB |

Energies

Energy Value Units
SCF Done: -1106.14713077 Eh
Zero-point correction 0.273279 Eh
Thermal correction to Energy 0.294136 Eh
Thermal correction to Enthalpy 0.295081 Eh
Thermal correction to Gibbs Free Energy 0.222551 Eh
Sum of electronic and zero-point Energies -1105.873852 Eh
Sum of electronic and thermal Energies -1105.852994 Eh
Sum of electronic and thermal Enthalpies -1105.852050 Eh
Sum of electronic and thermal Free Energies -1105.924580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2919 3.8496 1.6397 6.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4362 -130.9623 -135.7935 -1.7996 -9.0511 2.6620

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