GENERAL INFO

Title: 000095411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 7
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: -835.252976776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 4.7434 -0.0592 4.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8161 -94.1339 -89.0271 -1.1384 -11.8504 0.4373

JOB |

Energies

Energy Value Units
SCF Done: -835.252967780 Eh
Zero-point correction 0.155830 Eh
Thermal correction to Energy 0.171466 Eh
Thermal correction to Enthalpy 0.172410 Eh
Thermal correction to Gibbs Free Energy 0.108540 Eh
Sum of electronic and zero-point Energies -835.097137 Eh
Sum of electronic and thermal Energies -835.081502 Eh
Sum of electronic and thermal Enthalpies -835.080558 Eh
Sum of electronic and thermal Free Energies -835.144428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0530 -4.7485 -0.0067 4.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8379 -93.7133 -88.9261 -0.0022 11.8896 -0.0606

Report data Creative Commons License
This HTML file Creative Commons License