GENERAL INFO

Title: 000249527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O3
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: -998.504642287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3928 1.7551 -0.6177 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3792 -125.6018 -135.3018 5.5170 -3.1137 6.6381

JOB |

Energies

Energy Value Units
SCF Done: -998.504590391 Eh
Zero-point correction 0.346619 Eh
Thermal correction to Energy 0.367704 Eh
Thermal correction to Enthalpy 0.368648 Eh
Thermal correction to Gibbs Free Energy 0.292458 Eh
Sum of electronic and zero-point Energies -998.157972 Eh
Sum of electronic and thermal Energies -998.136887 Eh
Sum of electronic and thermal Enthalpies -998.135942 Eh
Sum of electronic and thermal Free Energies -998.212133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3680 1.8674 -0.2096 2.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7114 -134.9090 -130.5755 6.3206 3.2604 -5.4506

Report data Creative Commons License
This HTML file Creative Commons License