GENERAL INFO

Title: 000020101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 5
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: -1228.51728850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3425 1.0881 -0.0227 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2040 -151.8653 -163.0221 -8.0052 -17.6752 6.5107

JOB |

Energies

Energy Value Units
SCF Done: -1228.51726811 Eh
Zero-point correction 0.433267 Eh
Thermal correction to Energy 0.459381 Eh
Thermal correction to Enthalpy 0.460325 Eh
Thermal correction to Gibbs Free Energy 0.375270 Eh
Sum of electronic and zero-point Energies -1228.084001 Eh
Sum of electronic and thermal Energies -1228.057887 Eh
Sum of electronic and thermal Enthalpies -1228.056943 Eh
Sum of electronic and thermal Free Energies -1228.141999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2485 1.2678 0.0938 2.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8898 -150.0368 -163.9552 7.4587 -16.9283 -7.3313

Report data Creative Commons License
This HTML file Creative Commons License