GENERAL INFO

Title: 000043415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 7
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: -1065.97789604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4021 1.0729 2.4309 3.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3457 -111.3642 -127.2131 14.4126 -1.6504 -3.7509

JOB |

Energies

Energy Value Units
SCF Done: -1065.97790074 Eh
Zero-point correction 0.235498 Eh
Thermal correction to Energy 0.256234 Eh
Thermal correction to Enthalpy 0.257179 Eh
Thermal correction to Gibbs Free Energy 0.181125 Eh
Sum of electronic and zero-point Energies -1065.742403 Eh
Sum of electronic and thermal Energies -1065.721666 Eh
Sum of electronic and thermal Enthalpies -1065.720722 Eh
Sum of electronic and thermal Free Energies -1065.796776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4684 -1.1754 -2.3137 3.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7676 -110.6623 -126.1551 -15.0745 2.7180 -5.0344

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