GENERAL INFO

Title: 000080404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50849
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: -1008.79909974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0747 -2.1532 0.0539 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3881 -143.9109 -157.6026 -9.6938 0.4334 2.7705

JOB |

Energies

Energy Value Units
SCF Done: -1008.79910028 Eh
Zero-point correction 0.512481 Eh
Thermal correction to Energy 0.540111 Eh
Thermal correction to Enthalpy 0.541055 Eh
Thermal correction to Gibbs Free Energy 0.456431 Eh
Sum of electronic and zero-point Energies -1008.286619 Eh
Sum of electronic and thermal Energies -1008.258989 Eh
Sum of electronic and thermal Enthalpies -1008.258045 Eh
Sum of electronic and thermal Free Energies -1008.342670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 2.1528 -0.0766 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4643 -143.7203 -157.6817 9.5422 -0.2333 2.8475

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