GENERAL INFO

Title: 000227389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18
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: -695.749291663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 0.0819 0.0314 1.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4301 -108.1711 -100.7236 -0.0105 0.0343 6.4582

JOB |

Energies

Energy Value Units
SCF Done: -695.749259100 Eh
Zero-point correction 0.302811 Eh
Thermal correction to Energy 0.317828 Eh
Thermal correction to Enthalpy 0.318773 Eh
Thermal correction to Gibbs Free Energy 0.259416 Eh
Sum of electronic and zero-point Energies -695.446448 Eh
Sum of electronic and thermal Energies -695.431431 Eh
Sum of electronic and thermal Enthalpies -695.430486 Eh
Sum of electronic and thermal Free Energies -695.489843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0449 -0.0765 0.0392 1.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7399 -97.5175 -111.3794 -0.0413 0.0392 2.7477

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