GENERAL INFO

Title: 000104017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -886.235633757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 3.9986 0.0009 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1829 -134.8188 -123.4471 -0.0086 -7.6825 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -886.235660197 Eh
Zero-point correction 0.342630 Eh
Thermal correction to Energy 0.363151 Eh
Thermal correction to Enthalpy 0.364095 Eh
Thermal correction to Gibbs Free Energy 0.291599 Eh
Sum of electronic and zero-point Energies -885.893030 Eh
Sum of electronic and thermal Energies -885.872509 Eh
Sum of electronic and thermal Enthalpies -885.871565 Eh
Sum of electronic and thermal Free Energies -885.944062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9984 0.0246 -0.0001 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4755 -118.0950 -125.5329 0.1055 -0.0448 -6.9192

Report data Creative Commons License
This HTML file Creative Commons License