GENERAL INFO

Title: 000104969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 32 O 2
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: -1158.87216123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9383 -0.2556 1.8062 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8689 -165.7271 -166.2308 -2.1188 15.7035 -4.8391

JOB |

Energies

Energy Value Units
SCF Done: -1158.87213934 Eh
Zero-point correction 0.508510 Eh
Thermal correction to Energy 0.537044 Eh
Thermal correction to Enthalpy 0.537989 Eh
Thermal correction to Gibbs Free Energy 0.448067 Eh
Sum of electronic and zero-point Energies -1158.363629 Eh
Sum of electronic and thermal Energies -1158.335095 Eh
Sum of electronic and thermal Enthalpies -1158.334151 Eh
Sum of electronic and thermal Free Energies -1158.424073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9190 1.4312 -1.1800 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7372 -161.0676 -171.0939 11.9274 -10.2428 -0.0349

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