GENERAL INFO

Title: 000271983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.722528779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2760 3.3658 -0.9740 3.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1868 -58.5436 -59.9696 0.7507 -3.9262 1.0347

JOB |

Energies

Energy Value Units
SCF Done: -497.722523554 Eh
Zero-point correction 0.155013 Eh
Thermal correction to Energy 0.167717 Eh
Thermal correction to Enthalpy 0.168662 Eh
Thermal correction to Gibbs Free Energy 0.114700 Eh
Sum of electronic and zero-point Energies -497.567511 Eh
Sum of electronic and thermal Energies -497.554806 Eh
Sum of electronic and thermal Enthalpies -497.553862 Eh
Sum of electronic and thermal Free Energies -497.607824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0800 -3.2733 1.2774 3.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9330 -58.6088 -60.4336 0.2353 3.4823 1.1800

Report data Creative Commons License
This HTML file Creative Commons License