GENERAL INFO

Title: 000189534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 2 O 2 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: -1332.76241049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4190 -0.8234 -1.0168 6.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5464 -131.7621 -143.9477 -4.5287 -28.3173 3.1953

JOB |

Energies

Energy Value Units
SCF Done: -1332.76233948 Eh
Zero-point correction 0.290248 Eh
Thermal correction to Energy 0.311996 Eh
Thermal correction to Enthalpy 0.312940 Eh
Thermal correction to Gibbs Free Energy 0.235148 Eh
Sum of electronic and zero-point Energies -1332.472091 Eh
Sum of electronic and thermal Energies -1332.450343 Eh
Sum of electronic and thermal Enthalpies -1332.449399 Eh
Sum of electronic and thermal Free Energies -1332.527191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3290 1.0031 -1.3583 6.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8751 -136.3982 -140.4973 -12.7972 -27.8553 -2.1429

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