GENERAL INFO

Title: 000080337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50701
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: -687.084056636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1615 0.4214 -0.1983 3.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6381 -76.2982 -81.3443 -21.1488 -1.7749 -0.3801

JOB |

Energies

Energy Value Units
SCF Done: -687.083994439 Eh
Zero-point correction 0.181915 Eh
Thermal correction to Energy 0.194389 Eh
Thermal correction to Enthalpy 0.195333 Eh
Thermal correction to Gibbs Free Energy 0.142908 Eh
Sum of electronic and zero-point Energies -686.902079 Eh
Sum of electronic and thermal Energies -686.889606 Eh
Sum of electronic and thermal Enthalpies -686.888662 Eh
Sum of electronic and thermal Free Energies -686.941086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1752 -0.1181 0.3411 3.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4491 -80.3730 -81.5839 20.6920 1.9836 -1.4531

Report data Creative Commons License
This HTML file Creative Commons License