GENERAL INFO

Title: 000293631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190417
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: -1000.45679316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4160 0.1606 -2.6137 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2941 -136.5843 -136.5224 -3.6316 1.8662 -8.9260

JOB |

Energies

Energy Value Units
SCF Done: -1000.45675513 Eh
Zero-point correction 0.363472 Eh
Thermal correction to Energy 0.383916 Eh
Thermal correction to Enthalpy 0.384860 Eh
Thermal correction to Gibbs Free Energy 0.311725 Eh
Sum of electronic and zero-point Energies -1000.093283 Eh
Sum of electronic and thermal Energies -1000.072839 Eh
Sum of electronic and thermal Enthalpies -1000.071895 Eh
Sum of electronic and thermal Free Energies -1000.145030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5380 0.2765 2.4854 3.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7230 -133.9097 -138.5715 3.4927 0.7204 8.7872

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