GENERAL INFO

Title: 000161310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1027.73721014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1089 1.6741 0.0264 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1783 -125.5918 -121.9818 -17.8704 -0.1340 -0.1043

JOB |

Energies

Energy Value Units
SCF Done: -1027.73720586 Eh
Zero-point correction 0.217025 Eh
Thermal correction to Energy 0.234146 Eh
Thermal correction to Enthalpy 0.235091 Eh
Thermal correction to Gibbs Free Energy 0.171955 Eh
Sum of electronic and zero-point Energies -1027.520180 Eh
Sum of electronic and thermal Energies -1027.503059 Eh
Sum of electronic and thermal Enthalpies -1027.502115 Eh
Sum of electronic and thermal Free Energies -1027.565251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1022 -1.6787 0.0037 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0716 -125.7279 -121.9801 -17.7896 0.0189 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License