GENERAL INFO

Title: 000246711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26O
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: -1080.13673123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0571 0.0061 0.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4960 -152.4183 -155.1239 -0.0313 3.3709 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1080.13678095 Eh
Zero-point correction 0.435370 Eh
Thermal correction to Energy 0.460383 Eh
Thermal correction to Enthalpy 0.461328 Eh
Thermal correction to Gibbs Free Energy 0.380127 Eh
Sum of electronic and zero-point Energies -1079.701411 Eh
Sum of electronic and thermal Energies -1079.676397 Eh
Sum of electronic and thermal Enthalpies -1079.675453 Eh
Sum of electronic and thermal Free Energies -1079.756654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0573 -0.0063 0.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0366 -152.4123 -155.5814 0.0325 1.9972 0.0105

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