GENERAL INFO

Title: 000000130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -872.345105094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4261 0.4459 0.8399 1.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4204 -84.3840 -88.2446 -1.2131 10.5763 11.7643

JOB |

Energies

Energy Value Units
SCF Done: -872.345069416 Eh
Zero-point correction 0.154986 Eh
Thermal correction to Energy 0.170796 Eh
Thermal correction to Enthalpy 0.171741 Eh
Thermal correction to Gibbs Free Energy 0.109658 Eh
Sum of electronic and zero-point Energies -872.190083 Eh
Sum of electronic and thermal Energies -872.174273 Eh
Sum of electronic and thermal Enthalpies -872.173329 Eh
Sum of electronic and thermal Free Energies -872.235412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4281 -0.3171 0.8938 1.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0183 -88.3551 -84.3888 -2.7889 -10.2202 -11.8426

Report data Creative Commons License
This HTML file Creative Commons License