GENERAL INFO

Title: 000160476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 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: -1026.52283661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3104 -3.1901 -0.1634 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6698 -127.2814 -120.3707 -8.6854 -1.3532 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -1026.52283811 Eh
Zero-point correction 0.197054 Eh
Thermal correction to Energy 0.213337 Eh
Thermal correction to Enthalpy 0.214281 Eh
Thermal correction to Gibbs Free Energy 0.152634 Eh
Sum of electronic and zero-point Energies -1026.325784 Eh
Sum of electronic and thermal Energies -1026.309501 Eh
Sum of electronic and thermal Enthalpies -1026.308557 Eh
Sum of electronic and thermal Free Energies -1026.370204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2923 3.1961 0.0002 3.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8113 -126.8955 -120.4185 -8.6355 -0.0275 -0.0161

Report data Creative Commons License
This HTML file Creative Commons License