GENERAL INFO

Title: 000074448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22
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: -698.160727146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 -0.7860 0.2227 0.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7700 -105.4213 -104.6783 -1.0471 -1.5147 1.0146

JOB |

Energies

Energy Value Units
SCF Done: -698.160662862 Eh
Zero-point correction 0.342241 Eh
Thermal correction to Energy 0.361025 Eh
Thermal correction to Enthalpy 0.361969 Eh
Thermal correction to Gibbs Free Energy 0.293972 Eh
Sum of electronic and zero-point Energies -697.818422 Eh
Sum of electronic and thermal Energies -697.799638 Eh
Sum of electronic and thermal Enthalpies -697.798694 Eh
Sum of electronic and thermal Free Energies -697.866691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.8062 0.1300 0.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5810 -106.0464 -104.2359 0.3894 -1.6147 -0.3599

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