GENERAL INFO

Title: 000242688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O4
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: -1074.86533344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1845 -0.8264 0.0878 0.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5344 -127.8711 -146.1025 4.3677 4.9959 -4.1874

JOB |

Energies

Energy Value Units
SCF Done: -1074.86530226 Eh
Zero-point correction 0.373242 Eh
Thermal correction to Energy 0.396433 Eh
Thermal correction to Enthalpy 0.397377 Eh
Thermal correction to Gibbs Free Energy 0.318749 Eh
Sum of electronic and zero-point Energies -1074.492060 Eh
Sum of electronic and thermal Energies -1074.468869 Eh
Sum of electronic and thermal Enthalpies -1074.467925 Eh
Sum of electronic and thermal Free Energies -1074.546554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3218 0.7869 -0.0491 0.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5683 -128.9294 -146.0871 -3.8110 -5.1164 -4.2319

Report data Creative Commons License
This HTML file Creative Commons License