GENERAL INFO

Title: 000172675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -687.143434956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 4.5892 -0.4368 4.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0778 -89.7604 -81.7587 11.2948 -0.5632 -0.0951

JOB |

Energies

Energy Value Units
SCF Done: -687.143438003 Eh
Zero-point correction 0.182524 Eh
Thermal correction to Energy 0.194431 Eh
Thermal correction to Enthalpy 0.195376 Eh
Thermal correction to Gibbs Free Energy 0.145159 Eh
Sum of electronic and zero-point Energies -686.960914 Eh
Sum of electronic and thermal Energies -686.949007 Eh
Sum of electronic and thermal Enthalpies -686.948062 Eh
Sum of electronic and thermal Free Energies -686.998279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8655 -4.6138 0.5478 4.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1664 -90.6613 -81.8098 -10.2978 0.7052 0.3748

Report data Creative Commons License
This HTML file Creative Commons License