GENERAL INFO

Title: 000279198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N3O3P
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: -1731.99776893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3359 -3.7794 -1.6997 4.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5373 -213.3726 -204.8612 -9.2729 18.9938 17.5123

JOB |

Energies

Energy Value Units
SCF Done: -1731.99770278 Eh
Zero-point correction 0.398773 Eh
Thermal correction to Energy 0.425640 Eh
Thermal correction to Enthalpy 0.426585 Eh
Thermal correction to Gibbs Free Energy 0.336999 Eh
Sum of electronic and zero-point Energies -1731.598930 Eh
Sum of electronic and thermal Energies -1731.572062 Eh
Sum of electronic and thermal Enthalpies -1731.571118 Eh
Sum of electronic and thermal Free Energies -1731.660703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3900 0.0007 3.3366 4.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2755 -194.7121 -193.4688 23.9782 -9.9637 -2.3721

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