GENERAL INFO

Title: 000274404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18
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: -733.796310963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3057 -0.2158 -0.2314 2.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9506 -108.0868 -112.5671 0.2860 -0.9806 9.6686

JOB |

Energies

Energy Value Units
SCF Done: -733.796352469 Eh
Zero-point correction 0.306214 Eh
Thermal correction to Energy 0.322749 Eh
Thermal correction to Enthalpy 0.323693 Eh
Thermal correction to Gibbs Free Energy 0.261059 Eh
Sum of electronic and zero-point Energies -733.490138 Eh
Sum of electronic and thermal Energies -733.473604 Eh
Sum of electronic and thermal Enthalpies -733.472660 Eh
Sum of electronic and thermal Free Energies -733.535294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3092 -0.2890 -0.0381 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7723 -100.5455 -120.1167 -0.3321 -0.6394 1.7652

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