GENERAL INFO

Title: 000250633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H22NO2P
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: -1738.89907673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9592 -5.0448 -0.0385 11.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0324 -187.0890 -186.4949 6.4168 -0.3941 0.0472

JOB |

Energies

Energy Value Units
SCF Done: -1738.89906094 Eh
Zero-point correction 0.434601 Eh
Thermal correction to Energy 0.462526 Eh
Thermal correction to Enthalpy 0.463470 Eh
Thermal correction to Gibbs Free Energy 0.374708 Eh
Sum of electronic and zero-point Energies -1738.464460 Eh
Sum of electronic and thermal Energies -1738.436535 Eh
Sum of electronic and thermal Enthalpies -1738.435591 Eh
Sum of electronic and thermal Free Energies -1738.524353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8102 -2.7882 -0.0002 11.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3595 -192.4395 -186.4941 -17.1702 0.0004 -0.0031

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