GENERAL INFO

Title: 000143882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18
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: -619.643461280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4125 -0.1954 0.0015 0.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7094 -97.2409 -86.2423 0.8627 0.0116 0.0836

JOB |

Energies

Energy Value Units
SCF Done: -619.643453207 Eh
Zero-point correction 0.289063 Eh
Thermal correction to Energy 0.303243 Eh
Thermal correction to Enthalpy 0.304188 Eh
Thermal correction to Gibbs Free Energy 0.245458 Eh
Sum of electronic and zero-point Energies -619.354390 Eh
Sum of electronic and thermal Energies -619.340210 Eh
Sum of electronic and thermal Enthalpies -619.339266 Eh
Sum of electronic and thermal Free Energies -619.397995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4174 0.1847 0.0000 0.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8880 -97.2084 -86.2420 1.0210 -0.0177 0.0065

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