GENERAL INFO

Title: 000071328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 1 O 6 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: -1925.44828408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0772 3.3407 4.0641 9.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0992 -202.4837 -207.0593 -3.3098 -0.9654 2.5065

JOB |

Energies

Energy Value Units
SCF Done: -1925.44830111 Eh
Zero-point correction 0.433815 Eh
Thermal correction to Energy 0.465410 Eh
Thermal correction to Enthalpy 0.466354 Eh
Thermal correction to Gibbs Free Energy 0.366603 Eh
Sum of electronic and zero-point Energies -1925.014486 Eh
Sum of electronic and thermal Energies -1924.982891 Eh
Sum of electronic and thermal Enthalpies -1924.981947 Eh
Sum of electronic and thermal Free Energies -1925.081698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5033 3.6296 2.7300 9.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4302 -200.0704 -207.6886 2.3520 0.8347 -0.2565

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