GENERAL INFO

Title: 000160509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1104.95846606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2131 -4.3760 0.0779 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2415 -130.6485 -137.8121 -2.7489 0.0287 -0.1014

JOB |

Energies

Energy Value Units
SCF Done: -1104.95846172 Eh
Zero-point correction 0.251532 Eh
Thermal correction to Energy 0.270957 Eh
Thermal correction to Enthalpy 0.271901 Eh
Thermal correction to Gibbs Free Energy 0.204892 Eh
Sum of electronic and zero-point Energies -1104.706930 Eh
Sum of electronic and thermal Energies -1104.687505 Eh
Sum of electronic and thermal Enthalpies -1104.686560 Eh
Sum of electronic and thermal Free Energies -1104.753570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 4.4038 0.0022 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4168 -130.1660 -137.8135 3.3877 -0.0202 0.0164

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