GENERAL INFO

Title: 000245028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O
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: -730.449264868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0127 -2.9709 0.6225 3.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0099 -120.9663 -95.1277 -8.1865 -1.1694 -5.7759

JOB |

Energies

Energy Value Units
SCF Done: -730.449370493 Eh
Zero-point correction 0.257361 Eh
Thermal correction to Energy 0.270803 Eh
Thermal correction to Enthalpy 0.271748 Eh
Thermal correction to Gibbs Free Energy 0.216937 Eh
Sum of electronic and zero-point Energies -730.192009 Eh
Sum of electronic and thermal Energies -730.178567 Eh
Sum of electronic and thermal Enthalpies -730.177623 Eh
Sum of electronic and thermal Free Energies -730.232433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0523 -2.8977 0.8560 3.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4392 -120.6801 -94.5255 -8.7759 -0.4804 -3.5939

Report data Creative Commons License
This HTML file Creative Commons License