GENERAL INFO

Title: 000137960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70589
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: -1074.27894609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0339 -0.1208 2.8313 2.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2796 -113.1633 -123.7384 -0.3672 1.6269 -1.1582

JOB |

Energies

Energy Value Units
SCF Done: -1074.27898701 Eh
Zero-point correction 0.292987 Eh
Thermal correction to Energy 0.311356 Eh
Thermal correction to Enthalpy 0.312300 Eh
Thermal correction to Gibbs Free Energy 0.242688 Eh
Sum of electronic and zero-point Energies -1073.986000 Eh
Sum of electronic and thermal Energies -1073.967631 Eh
Sum of electronic and thermal Enthalpies -1073.966687 Eh
Sum of electronic and thermal Free Energies -1074.036299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0747 0.1983 -2.8256 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1804 -116.4541 -123.0302 0.3497 -1.5812 1.6969

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