GENERAL INFO

Title: 000231693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O3
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: -1074.57019264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7172 0.8102 3.3718 3.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4868 -125.1138 -140.2046 -0.3357 -3.2224 11.8853

JOB |

Energies

Energy Value Units
SCF Done: -1074.57019041 Eh
Zero-point correction 0.358141 Eh
Thermal correction to Energy 0.380004 Eh
Thermal correction to Enthalpy 0.380948 Eh
Thermal correction to Gibbs Free Energy 0.303969 Eh
Sum of electronic and zero-point Energies -1074.212050 Eh
Sum of electronic and thermal Energies -1074.190187 Eh
Sum of electronic and thermal Enthalpies -1074.189242 Eh
Sum of electronic and thermal Free Energies -1074.266221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7599 -0.9790 3.3167 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4022 -124.0426 -141.8919 -0.9679 3.4400 -10.5441

Report data Creative Commons License
This HTML file Creative Commons License