GENERAL INFO

Title: 000296518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O5
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: -1149.92232593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8219 0.1364 0.7458 2.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6179 -131.3045 -149.1934 -10.5996 -7.1159 -1.9079

JOB |

Energies

Energy Value Units
SCF Done: -1149.92234622 Eh
Zero-point correction 0.375281 Eh
Thermal correction to Energy 0.399240 Eh
Thermal correction to Enthalpy 0.400184 Eh
Thermal correction to Gibbs Free Energy 0.320744 Eh
Sum of electronic and zero-point Energies -1149.547065 Eh
Sum of electronic and thermal Energies -1149.523106 Eh
Sum of electronic and thermal Enthalpies -1149.522162 Eh
Sum of electronic and thermal Free Energies -1149.601602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8219 -0.0484 -0.7563 2.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6764 -130.5706 -149.2249 11.3296 6.9160 -2.3698

Report data Creative Commons License
This HTML file Creative Commons License