GENERAL INFO

Title: 000257882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18
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: -809.945987812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4320 -0.0034 0.1022 0.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8802 -114.2057 -120.8735 0.0025 -5.0009 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -809.945982494 Eh
Zero-point correction 0.317851 Eh
Thermal correction to Energy 0.333102 Eh
Thermal correction to Enthalpy 0.334046 Eh
Thermal correction to Gibbs Free Energy 0.275128 Eh
Sum of electronic and zero-point Energies -809.628131 Eh
Sum of electronic and thermal Energies -809.612880 Eh
Sum of electronic and thermal Enthalpies -809.611936 Eh
Sum of electronic and thermal Free Energies -809.670854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4337 -0.0035 0.0952 0.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7584 -114.2055 -121.0398 0.0035 -4.7835 0.0065

Report data Creative Commons License
This HTML file Creative Commons License