GENERAL INFO

Title: 000186069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 1
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: -728.102161842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9190 3.1336 0.1159 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9236 -98.2442 -109.1015 -14.5333 0.0090 -0.2491

JOB |

Energies

Energy Value Units
SCF Done: -728.102174630 Eh
Zero-point correction 0.213126 Eh
Thermal correction to Energy 0.225469 Eh
Thermal correction to Enthalpy 0.226414 Eh
Thermal correction to Gibbs Free Energy 0.174735 Eh
Sum of electronic and zero-point Energies -727.889049 Eh
Sum of electronic and thermal Energies -727.876705 Eh
Sum of electronic and thermal Enthalpies -727.875761 Eh
Sum of electronic and thermal Free Energies -727.927440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2281 2.8165 0.0018 4.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7176 -95.0782 -109.0951 -14.3836 -0.0095 -0.0057

Report data Creative Commons License
This HTML file Creative Commons License