GENERAL INFO

Title: 000132285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 1 O 5 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: -1657.64915868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9388 2.5323 -0.7471 3.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8692 -180.1520 -167.0027 -4.9283 -0.2482 -8.2558

JOB |

Energies

Energy Value Units
SCF Done: -1657.64920680 Eh
Zero-point correction 0.355193 Eh
Thermal correction to Energy 0.381866 Eh
Thermal correction to Enthalpy 0.382810 Eh
Thermal correction to Gibbs Free Energy 0.295727 Eh
Sum of electronic and zero-point Energies -1657.294014 Eh
Sum of electronic and thermal Energies -1657.267341 Eh
Sum of electronic and thermal Enthalpies -1657.266397 Eh
Sum of electronic and thermal Free Energies -1657.353480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0432 2.5344 -0.3619 3.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3796 -178.9710 -169.1855 -5.7901 -0.1335 -9.2924

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