GENERAL INFO

Title: 000223851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O
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: -729.219142315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 5.4631 -0.0008 5.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6910 -118.4805 -100.3646 0.1589 8.8607 0.0524

JOB |

Energies

Energy Value Units
SCF Done: -729.219229584 Eh
Zero-point correction 0.231954 Eh
Thermal correction to Energy 0.246061 Eh
Thermal correction to Enthalpy 0.247006 Eh
Thermal correction to Gibbs Free Energy 0.190014 Eh
Sum of electronic and zero-point Energies -728.987276 Eh
Sum of electronic and thermal Energies -728.973168 Eh
Sum of electronic and thermal Enthalpies -728.972224 Eh
Sum of electronic and thermal Free Energies -729.029216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.4635 0.0007 5.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2568 -118.5902 -103.8014 0.0011 -5.7867 0.0003

Report data Creative Commons License
This HTML file Creative Commons License