GENERAL INFO

Title: 000136769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69320
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: -619.648540186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2379 -85.6678 -102.2052 -1.9155 -3.4328 0.6345

JOB |

Energies

Energy Value Units
SCF Done: -619.648523024 Eh
Zero-point correction 0.289043 Eh
Thermal correction to Energy 0.304068 Eh
Thermal correction to Enthalpy 0.305012 Eh
Thermal correction to Gibbs Free Energy 0.245747 Eh
Sum of electronic and zero-point Energies -619.359481 Eh
Sum of electronic and thermal Energies -619.344455 Eh
Sum of electronic and thermal Enthalpies -619.343511 Eh
Sum of electronic and thermal Free Energies -619.402776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1282 -85.7439 -102.2396 2.0284 -3.3935 -0.6059

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