GENERAL INFO

Title: 000264265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O2
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: -1152.87870119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1064 -2.3476 1.6027 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8364 -153.2347 -157.4365 -3.0076 -1.3586 4.4867

JOB |

Energies

Energy Value Units
SCF Done: -1152.87867438 Eh
Zero-point correction 0.400523 Eh
Thermal correction to Energy 0.423688 Eh
Thermal correction to Enthalpy 0.424632 Eh
Thermal correction to Gibbs Free Energy 0.347875 Eh
Sum of electronic and zero-point Energies -1152.478151 Eh
Sum of electronic and thermal Energies -1152.454987 Eh
Sum of electronic and thermal Enthalpies -1152.454043 Eh
Sum of electronic and thermal Free Energies -1152.530800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7228 -2.1881 1.9991 3.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3860 -152.9757 -158.3116 -2.2211 -2.3002 3.7996

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