GENERAL INFO

Title: 000068558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43402
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: -1105.00964459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0968 -5.3898 -5.0042 7.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8987 -126.9113 -137.8330 5.3550 8.8848 -15.2248

JOB |

Energies

Energy Value Units
SCF Done: -1105.00961734 Eh
Zero-point correction 0.251180 Eh
Thermal correction to Energy 0.271015 Eh
Thermal correction to Enthalpy 0.271959 Eh
Thermal correction to Gibbs Free Energy 0.199582 Eh
Sum of electronic and zero-point Energies -1104.758437 Eh
Sum of electronic and thermal Energies -1104.738602 Eh
Sum of electronic and thermal Enthalpies -1104.737658 Eh
Sum of electronic and thermal Free Energies -1104.810035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1473 4.1212 -6.0909 7.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3522 -121.3908 -140.0669 2.7151 -10.7017 11.0677

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