GENERAL INFO

Title: 000148014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 8
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: -1256.46743838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1582 9.8900 -2.5013 10.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4734 -150.4879 -137.7474 -26.8682 -8.2704 -1.1003

JOB |

Energies

Energy Value Units
SCF Done: -1256.46745550 Eh
Zero-point correction 0.283494 Eh
Thermal correction to Energy 0.304941 Eh
Thermal correction to Enthalpy 0.305885 Eh
Thermal correction to Gibbs Free Energy 0.233038 Eh
Sum of electronic and zero-point Energies -1256.183962 Eh
Sum of electronic and thermal Energies -1256.162515 Eh
Sum of electronic and thermal Enthalpies -1256.161570 Eh
Sum of electronic and thermal Free Energies -1256.234417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4167 9.8685 2.5566 10.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3909 -148.1442 -137.7412 27.0639 -8.3887 1.9818

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