GENERAL INFO

Title: 000140311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 1 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: -1129.58040308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0609 -0.2788 -3.0958 3.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5592 -117.4529 -131.0821 2.5026 1.3842 -2.2403

JOB |

Energies

Energy Value Units
SCF Done: -1129.58035355 Eh
Zero-point correction 0.310303 Eh
Thermal correction to Energy 0.329723 Eh
Thermal correction to Enthalpy 0.330667 Eh
Thermal correction to Gibbs Free Energy 0.260511 Eh
Sum of electronic and zero-point Energies -1129.270050 Eh
Sum of electronic and thermal Energies -1129.250630 Eh
Sum of electronic and thermal Enthalpies -1129.249686 Eh
Sum of electronic and thermal Free Energies -1129.319842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1873 0.3822 -3.0385 3.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6642 -120.4549 -130.6094 1.7433 -0.8764 -2.7341

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