GENERAL INFO

Title: 000117561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 O 1
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: -1008.78975815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1981 1.3051 0.0770 1.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4521 -150.0734 -156.2380 -3.6211 -3.8251 -1.7534

JOB |

Energies

Energy Value Units
SCF Done: -1008.78974767 Eh
Zero-point correction 0.516621 Eh
Thermal correction to Energy 0.543778 Eh
Thermal correction to Enthalpy 0.544722 Eh
Thermal correction to Gibbs Free Energy 0.454069 Eh
Sum of electronic and zero-point Energies -1008.273126 Eh
Sum of electronic and thermal Energies -1008.245970 Eh
Sum of electronic and thermal Enthalpies -1008.245026 Eh
Sum of electronic and thermal Free Energies -1008.335678 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2045 1.2995 0.0726 1.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5538 -150.0619 -156.2642 -4.2491 -3.7921 -1.8481

Report data Creative Commons License
This HTML file Creative Commons License