GENERAL INFO

Title: 000011323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 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: -1077.71723179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0126 0.0006 1.5951 1.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3624 -149.0255 -139.4501 -1.8549 -0.0927 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1077.71722360 Eh
Zero-point correction 0.396506 Eh
Thermal correction to Energy 0.419034 Eh
Thermal correction to Enthalpy 0.419978 Eh
Thermal correction to Gibbs Free Energy 0.340179 Eh
Sum of electronic and zero-point Energies -1077.320718 Eh
Sum of electronic and thermal Energies -1077.298190 Eh
Sum of electronic and thermal Enthalpies -1077.297245 Eh
Sum of electronic and thermal Free Energies -1077.377045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.5950 0.0010 1.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5402 -139.4370 -148.8506 -0.0343 1.5762 -0.0031

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