GENERAL INFO

Title: 000271327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.117804579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9715 -6.5017 -1.6026 7.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9789 -78.1087 -81.5578 1.5373 1.6171 0.4886

JOB |

Energies

Energy Value Units
SCF Done: -687.117796445 Eh
Zero-point correction 0.181405 Eh
Thermal correction to Energy 0.193981 Eh
Thermal correction to Enthalpy 0.194925 Eh
Thermal correction to Gibbs Free Energy 0.143189 Eh
Sum of electronic and zero-point Energies -686.936392 Eh
Sum of electronic and thermal Energies -686.923816 Eh
Sum of electronic and thermal Enthalpies -686.922871 Eh
Sum of electronic and thermal Free Energies -686.974607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8840 6.5556 -1.5415 7.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0015 -78.8491 -81.4927 1.8807 -1.5391 -0.4642

Report data Creative Commons License
This HTML file Creative Commons License