GENERAL INFO

Title: 000070575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46979
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: -1074.36317389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6990 -0.0160 -1.5709 1.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9170 -115.1512 -122.1973 -0.8552 -0.3788 -0.6005

JOB |

Energies

Energy Value Units
SCF Done: -1074.36318192 Eh
Zero-point correction 0.295282 Eh
Thermal correction to Energy 0.312635 Eh
Thermal correction to Enthalpy 0.313579 Eh
Thermal correction to Gibbs Free Energy 0.246944 Eh
Sum of electronic and zero-point Energies -1074.067900 Eh
Sum of electronic and thermal Energies -1074.050547 Eh
Sum of electronic and thermal Enthalpies -1074.049603 Eh
Sum of electronic and thermal Free Energies -1074.116238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7499 0.1118 1.5440 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8448 -115.3013 -122.0416 0.1602 0.7556 -0.5791

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