GENERAL INFO

Title: 000244012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18
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: -619.644448276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1232 -0.3576 -0.3101 0.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9463 -86.0703 -97.7726 -1.6149 -0.5183 -1.3702

JOB |

Energies

Energy Value Units
SCF Done: -619.644444774 Eh
Zero-point correction 0.289378 Eh
Thermal correction to Energy 0.304325 Eh
Thermal correction to Enthalpy 0.305269 Eh
Thermal correction to Gibbs Free Energy 0.244604 Eh
Sum of electronic and zero-point Energies -619.355066 Eh
Sum of electronic and thermal Energies -619.340119 Eh
Sum of electronic and thermal Enthalpies -619.339175 Eh
Sum of electronic and thermal Free Energies -619.399841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1186 0.3643 0.3042 0.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9002 -86.1832 -97.7362 1.7608 0.4701 -1.5859

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