GENERAL INFO

Title: 000084229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 4
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: -649.050770432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2947 -2.6327 -0.1575 5.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2259 -59.7009 -77.9414 4.4420 0.4051 0.4479

JOB |

Energies

Energy Value Units
SCF Done: -649.050778418 Eh
Zero-point correction 0.174738 Eh
Thermal correction to Energy 0.187452 Eh
Thermal correction to Enthalpy 0.188396 Eh
Thermal correction to Gibbs Free Energy 0.134888 Eh
Sum of electronic and zero-point Energies -648.876040 Eh
Sum of electronic and thermal Energies -648.863326 Eh
Sum of electronic and thermal Enthalpies -648.862382 Eh
Sum of electronic and thermal Free Energies -648.915890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2380 2.7275 -0.0048 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8082 -59.3317 -77.9691 4.0882 0.0199 -0.0201

Report data Creative Commons License
This HTML file Creative Commons License