GENERAL INFO

Title: 000080040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 P 1
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: -1074.36296469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 0.2371 -1.0660 1.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4980 -112.8976 -121.8152 0.3923 0.0366 0.4566

JOB |

Energies

Energy Value Units
SCF Done: -1074.36286254 Eh
Zero-point correction 0.295584 Eh
Thermal correction to Energy 0.313579 Eh
Thermal correction to Enthalpy 0.314523 Eh
Thermal correction to Gibbs Free Energy 0.246938 Eh
Sum of electronic and zero-point Energies -1074.067279 Eh
Sum of electronic and thermal Energies -1074.049283 Eh
Sum of electronic and thermal Enthalpies -1074.048339 Eh
Sum of electronic and thermal Free Energies -1074.115924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0314 0.4354 1.0942 1.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2443 -115.1254 -121.6650 1.7957 -0.2777 0.1983

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