GENERAL INFO

Title: 000129973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66947
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: -1106.13735392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 4.5335 -0.8468 4.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9507 -141.4181 -132.2197 8.7095 -12.8049 -0.1932

JOB |

Energies

Energy Value Units
SCF Done: -1106.13735874 Eh
Zero-point correction 0.273152 Eh
Thermal correction to Energy 0.294068 Eh
Thermal correction to Enthalpy 0.295013 Eh
Thermal correction to Gibbs Free Energy 0.222915 Eh
Sum of electronic and zero-point Energies -1105.864207 Eh
Sum of electronic and thermal Energies -1105.843290 Eh
Sum of electronic and thermal Enthalpies -1105.842346 Eh
Sum of electronic and thermal Free Energies -1105.914444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1932 -4.6187 -0.2059 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0388 -141.1850 -132.2450 12.5713 11.8107 1.7913

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