GENERAL INFO

Title: 000075352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 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: -1321.07201238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9945 -0.1314 4.5258 5.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2946 -146.8861 -146.8362 5.0693 -7.4608 0.8990

JOB |

Energies

Energy Value Units
SCF Done: -1321.07193692 Eh
Zero-point correction 0.362693 Eh
Thermal correction to Energy 0.385049 Eh
Thermal correction to Enthalpy 0.385993 Eh
Thermal correction to Gibbs Free Energy 0.308868 Eh
Sum of electronic and zero-point Energies -1320.709244 Eh
Sum of electronic and thermal Energies -1320.686888 Eh
Sum of electronic and thermal Enthalpies -1320.685944 Eh
Sum of electronic and thermal Free Energies -1320.763069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2030 0.0866 -3.4348 5.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8023 -148.1070 -143.2505 -4.9477 -5.7538 -0.9470

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