GENERAL INFO

Title: 000240075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30O2
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: -1081.54828175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7693 0.4316 2.9346 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6727 -147.9941 -149.4916 -3.4508 4.7396 8.5945

JOB |

Energies

Energy Value Units
SCF Done: -1081.54825325 Eh
Zero-point correction 0.476784 Eh
Thermal correction to Energy 0.502432 Eh
Thermal correction to Enthalpy 0.503376 Eh
Thermal correction to Gibbs Free Energy 0.419122 Eh
Sum of electronic and zero-point Energies -1081.071469 Eh
Sum of electronic and thermal Energies -1081.045821 Eh
Sum of electronic and thermal Enthalpies -1081.044877 Eh
Sum of electronic and thermal Free Energies -1081.129131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 -0.1634 2.8634 3.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6284 -147.8095 -150.1254 -2.2978 -5.8204 -8.1361

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