GENERAL INFO

Title: 000044282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26
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: -966.964770628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6040 -0.1260 -0.0796 0.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7151 -136.5017 -155.1239 -3.1829 -6.0830 -5.5957

JOB |

Energies

Energy Value Units
SCF Done: -966.964694652 Eh
Zero-point correction 0.432266 Eh
Thermal correction to Energy 0.454672 Eh
Thermal correction to Enthalpy 0.455616 Eh
Thermal correction to Gibbs Free Energy 0.376983 Eh
Sum of electronic and zero-point Energies -966.532429 Eh
Sum of electronic and thermal Energies -966.510022 Eh
Sum of electronic and thermal Enthalpies -966.509078 Eh
Sum of electronic and thermal Free Energies -966.587712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6083 -0.1041 -0.0798 0.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3407 -136.5454 -154.8947 -3.4376 -6.1542 -5.8502

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