GENERAL INFO

Title: 000164982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.262049016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7913 -0.1842 -0.0711 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5552 -113.5231 -106.0616 4.8070 -0.2348 0.1836

JOB |

Energies

Energy Value Units
SCF Done: -802.262049266 Eh
Zero-point correction 0.206751 Eh
Thermal correction to Energy 0.221350 Eh
Thermal correction to Enthalpy 0.222294 Eh
Thermal correction to Gibbs Free Energy 0.163606 Eh
Sum of electronic and zero-point Energies -802.055298 Eh
Sum of electronic and thermal Energies -802.040699 Eh
Sum of electronic and thermal Enthalpies -802.039755 Eh
Sum of electronic and thermal Free Energies -802.098443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7924 -0.1644 0.0746 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0819 -113.4453 -106.0602 -5.1105 -0.2801 -0.1699

Report data Creative Commons License
This HTML file Creative Commons License