GENERAL INFO

Title: 000008542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1230.64260485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -1.3982 1.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4872 -170.3859 -161.4276 -13.7058 -0.0035 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1230.64259895 Eh
Zero-point correction 0.456567 Eh
Thermal correction to Energy 0.485106 Eh
Thermal correction to Enthalpy 0.486050 Eh
Thermal correction to Gibbs Free Energy 0.391057 Eh
Sum of electronic and zero-point Energies -1230.186031 Eh
Sum of electronic and thermal Energies -1230.157493 Eh
Sum of electronic and thermal Enthalpies -1230.156548 Eh
Sum of electronic and thermal Free Energies -1230.251542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 1.3982 1.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6967 -170.1764 -161.5241 13.9987 -0.0034 0.0006

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