GENERAL INFO

Title: 000132263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 4
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: -1116.47900954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0485 0.8316 -3.1646 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2630 -138.6147 -150.9455 -16.3158 1.8881 7.8072

JOB |

Energies

Energy Value Units
SCF Done: -1116.47891103 Eh
Zero-point correction 0.444872 Eh
Thermal correction to Energy 0.470437 Eh
Thermal correction to Enthalpy 0.471382 Eh
Thermal correction to Gibbs Free Energy 0.390771 Eh
Sum of electronic and zero-point Energies -1116.034039 Eh
Sum of electronic and thermal Energies -1116.008474 Eh
Sum of electronic and thermal Enthalpies -1116.007529 Eh
Sum of electronic and thermal Free Energies -1116.088140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0694 0.5153 -3.2188 3.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2129 -136.5459 -154.5889 -15.3942 -7.9704 -2.0517

Report data Creative Commons License
This HTML file Creative Commons License