GENERAL INFO

Title: 000173887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -733.839198448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3100 0.4508 0.0464 1.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3536 -100.0017 -116.8676 -0.2517 -0.9354 -1.9094

JOB |

Energies

Energy Value Units
SCF Done: -733.839197392 Eh
Zero-point correction 0.309165 Eh
Thermal correction to Energy 0.324574 Eh
Thermal correction to Enthalpy 0.325518 Eh
Thermal correction to Gibbs Free Energy 0.267608 Eh
Sum of electronic and zero-point Energies -733.530033 Eh
Sum of electronic and thermal Energies -733.514624 Eh
Sum of electronic and thermal Enthalpies -733.513679 Eh
Sum of electronic and thermal Free Energies -733.571589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3084 0.4550 -0.0507 1.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6055 -100.0118 -116.9165 0.1110 -0.9251 1.6851

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