GENERAL INFO

Title: 000157244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16
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: -732.664775266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6821 -0.2018 0.0000 0.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3705 -97.9587 -118.8816 0.7457 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -732.664770026 Eh
Zero-point correction 0.286957 Eh
Thermal correction to Energy 0.301783 Eh
Thermal correction to Enthalpy 0.302728 Eh
Thermal correction to Gibbs Free Energy 0.244974 Eh
Sum of electronic and zero-point Energies -732.377813 Eh
Sum of electronic and thermal Energies -732.362987 Eh
Sum of electronic and thermal Enthalpies -732.362042 Eh
Sum of electronic and thermal Free Energies -732.419796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6859 -0.1873 0.0000 0.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5410 -98.0015 -118.8808 0.6635 0.0003 0.0004

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