GENERAL INFO

Title: 000220295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10O3
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: -726.123914223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3137 4.9516 3.1789 6.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7489 -89.9826 -86.1692 1.0376 -1.0715 2.5170

JOB |

Energies

Energy Value Units
SCF Done: -726.123910411 Eh
Zero-point correction 0.194257 Eh
Thermal correction to Energy 0.207756 Eh
Thermal correction to Enthalpy 0.208700 Eh
Thermal correction to Gibbs Free Energy 0.153500 Eh
Sum of electronic and zero-point Energies -725.929654 Eh
Sum of electronic and thermal Energies -725.916154 Eh
Sum of electronic and thermal Enthalpies -725.915210 Eh
Sum of electronic and thermal Free Energies -725.970410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0511 -5.8237 -1.1537 6.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9088 -85.8561 -90.4934 -0.4296 2.0764 -2.4807

Report data Creative Commons License
This HTML file Creative Commons License