GENERAL INFO

Title: 000112326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28
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: -815.903861931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -0.0311 0.0088 0.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2147 -129.7317 -123.1597 -3.8574 2.4149 5.9854

JOB |

Energies

Energy Value Units
SCF Done: -815.903735443 Eh
Zero-point correction 0.428316 Eh
Thermal correction to Energy 0.448673 Eh
Thermal correction to Enthalpy 0.449617 Eh
Thermal correction to Gibbs Free Energy 0.376674 Eh
Sum of electronic and zero-point Energies -815.475419 Eh
Sum of electronic and thermal Energies -815.455062 Eh
Sum of electronic and thermal Enthalpies -815.454118 Eh
Sum of electronic and thermal Free Energies -815.527062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7678 -0.0305 0.0143 0.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8921 -127.2072 -125.6738 -3.3139 3.1201 6.7790

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