GENERAL INFO

Title: 000288293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O3
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: -840.305671555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5792 -9.4917 0.0087 9.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7578 -116.6602 -110.2199 4.2064 -0.0038 0.0301

JOB |

Energies

Energy Value Units
SCF Done: -840.305664701 Eh
Zero-point correction 0.212525 Eh
Thermal correction to Energy 0.227714 Eh
Thermal correction to Enthalpy 0.228658 Eh
Thermal correction to Gibbs Free Energy 0.169116 Eh
Sum of electronic and zero-point Energies -840.093140 Eh
Sum of electronic and thermal Energies -840.077951 Eh
Sum of electronic and thermal Enthalpies -840.077007 Eh
Sum of electronic and thermal Free Energies -840.136548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4144 -9.5177 -0.0058 9.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3890 -116.8170 -110.2201 -3.1639 -0.0013 -0.0285

Report data Creative Commons License
This HTML file Creative Commons License