GENERAL INFO

Title: 000234170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26O2
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: -1079.14443340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.4611 -0.0037 0.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0957 -150.5219 -141.7340 -0.0659 3.4605 -0.0510

JOB |

Energies

Energy Value Units
SCF Done: -1079.14443587 Eh
Zero-point correction 0.430070 Eh
Thermal correction to Energy 0.454725 Eh
Thermal correction to Enthalpy 0.455669 Eh
Thermal correction to Gibbs Free Energy 0.376239 Eh
Sum of electronic and zero-point Energies -1078.714366 Eh
Sum of electronic and thermal Energies -1078.689711 Eh
Sum of electronic and thermal Enthalpies -1078.688767 Eh
Sum of electronic and thermal Free Energies -1078.768196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4611 0.0007 0.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0515 -150.5993 -141.7782 -0.0079 3.5515 0.0214

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