GENERAL INFO

Title: 000291015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O
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: -1000.42654497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5924 -0.7072 0.7170 1.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3687 -131.7619 -141.1354 -6.5814 5.3024 -0.2176

JOB |

Energies

Energy Value Units
SCF Done: -1000.42648125 Eh
Zero-point correction 0.362916 Eh
Thermal correction to Energy 0.383360 Eh
Thermal correction to Enthalpy 0.384305 Eh
Thermal correction to Gibbs Free Energy 0.312515 Eh
Sum of electronic and zero-point Energies -1000.063565 Eh
Sum of electronic and thermal Energies -1000.043121 Eh
Sum of electronic and thermal Enthalpies -1000.042177 Eh
Sum of electronic and thermal Free Energies -1000.113967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6881 -0.4796 -0.6877 1.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4354 -133.2833 -141.5943 6.5906 5.5195 -0.1203

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