GENERAL INFO

Title: 000287826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184613
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: -730.445986257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3905 0.9312 1.7880 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7194 -98.7038 -109.2981 -5.6840 -2.8869 2.4174

JOB |

Energies

Energy Value Units
SCF Done: -730.445993329 Eh
Zero-point correction 0.256030 Eh
Thermal correction to Energy 0.270226 Eh
Thermal correction to Enthalpy 0.271170 Eh
Thermal correction to Gibbs Free Energy 0.214069 Eh
Sum of electronic and zero-point Energies -730.189963 Eh
Sum of electronic and thermal Energies -730.175767 Eh
Sum of electronic and thermal Enthalpies -730.174823 Eh
Sum of electronic and thermal Free Energies -730.231924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 -1.7694 1.0954 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9292 -99.6544 -108.8365 -5.5057 -0.0456 2.9233

Report data Creative Commons License
This HTML file Creative Commons License