GENERAL INFO

Title: 000154317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97775
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: -686.994686961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7022 0.9488 -3.8958 5.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6377 -74.6436 -86.3766 5.2203 -5.7418 -5.2276

JOB |

Energies

Energy Value Units
SCF Done: -686.994686383 Eh
Zero-point correction 0.180407 Eh
Thermal correction to Energy 0.192737 Eh
Thermal correction to Enthalpy 0.193681 Eh
Thermal correction to Gibbs Free Energy 0.141887 Eh
Sum of electronic and zero-point Energies -686.814279 Eh
Sum of electronic and thermal Energies -686.801950 Eh
Sum of electronic and thermal Enthalpies -686.801005 Eh
Sum of electronic and thermal Free Energies -686.852799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6511 0.9464 -3.9442 5.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0444 -73.6695 -87.5066 5.0674 -4.8846 -4.7331

Report data Creative Commons License
This HTML file Creative Commons License