GENERAL INFO

Title: 000159219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1268.88896639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5348 -6.6789 2.0981 9.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0718 -178.9442 -166.1866 -26.7553 4.9956 4.5105

JOB |

Energies

Energy Value Units
SCF Done: -1268.88875953 Eh
Zero-point correction 0.481665 Eh
Thermal correction to Energy 0.509384 Eh
Thermal correction to Enthalpy 0.510328 Eh
Thermal correction to Gibbs Free Energy 0.424453 Eh
Sum of electronic and zero-point Energies -1268.407094 Eh
Sum of electronic and thermal Energies -1268.379376 Eh
Sum of electronic and thermal Enthalpies -1268.378432 Eh
Sum of electronic and thermal Free Energies -1268.464307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2250 6.7830 2.6389 9.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8433 -181.0192 -167.1446 -27.8108 -7.1232 -6.4072

Report data Creative Commons License
This HTML file Creative Commons License