GENERAL INFO

Title: 000142719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -890.795503110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6358 0.2361 -0.2495 0.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8637 -134.8189 -133.3739 -1.8622 1.9156 -4.2181

JOB |

Energies

Energy Value Units
SCF Done: -890.795479712 Eh
Zero-point correction 0.421503 Eh
Thermal correction to Energy 0.441280 Eh
Thermal correction to Enthalpy 0.442225 Eh
Thermal correction to Gibbs Free Energy 0.373747 Eh
Sum of electronic and zero-point Energies -890.373977 Eh
Sum of electronic and thermal Energies -890.354199 Eh
Sum of electronic and thermal Enthalpies -890.353255 Eh
Sum of electronic and thermal Free Energies -890.421732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6436 -0.2113 -0.2516 0.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1557 -134.5320 -133.5417 -2.0951 -1.7240 4.2859

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