GENERAL INFO

Title: 000076013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1004.00420468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7481 1.3611 0.8858 1.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5635 -140.9051 -140.6179 -2.5965 -5.5016 3.5085

JOB |

Energies

Energy Value Units
SCF Done: -1004.00422614 Eh
Zero-point correction 0.427147 Eh
Thermal correction to Energy 0.450364 Eh
Thermal correction to Enthalpy 0.451308 Eh
Thermal correction to Gibbs Free Energy 0.374710 Eh
Sum of electronic and zero-point Energies -1003.577079 Eh
Sum of electronic and thermal Energies -1003.553862 Eh
Sum of electronic and thermal Enthalpies -1003.552918 Eh
Sum of electronic and thermal Free Energies -1003.629517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7435 -1.3708 -0.8747 1.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2928 -140.8017 -141.0851 2.8249 5.4791 3.5307

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