GENERAL INFO

Title: 000275174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28
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: -853.978133234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.1466 0.1171 0.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5843 -122.7456 -135.0135 0.0044 0.0063 0.5442

JOB |

Energies

Energy Value Units
SCF Done: -853.978046888 Eh
Zero-point correction 0.431864 Eh
Thermal correction to Energy 0.455636 Eh
Thermal correction to Enthalpy 0.456580 Eh
Thermal correction to Gibbs Free Energy 0.378415 Eh
Sum of electronic and zero-point Energies -853.546183 Eh
Sum of electronic and thermal Energies -853.522411 Eh
Sum of electronic and thermal Enthalpies -853.521467 Eh
Sum of electronic and thermal Free Energies -853.599632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.1518 -0.1098 0.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5864 -122.7218 -135.0282 -0.0050 -0.0047 -0.0703

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