GENERAL INFO

Title: 000183234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -883.903414160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -0.9351 -0.4671 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5250 -108.4918 -133.7401 -14.0166 -2.6374 2.2080

JOB |

Energies

Energy Value Units
SCF Done: -883.903415122 Eh
Zero-point correction 0.302783 Eh
Thermal correction to Energy 0.319425 Eh
Thermal correction to Enthalpy 0.320369 Eh
Thermal correction to Gibbs Free Energy 0.259560 Eh
Sum of electronic and zero-point Energies -883.600632 Eh
Sum of electronic and thermal Energies -883.583990 Eh
Sum of electronic and thermal Enthalpies -883.583046 Eh
Sum of electronic and thermal Free Energies -883.643855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6247 -0.9526 -0.4527 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9912 -108.9937 -133.7899 -14.1295 -2.5109 1.8304

Report data Creative Commons License
This HTML file Creative Commons License