GENERAL INFO

Title: 000279196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N3OP
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: -1582.99556633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9673 -2.4265 7.5410 7.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1959 -155.6128 -161.2537 -13.6528 1.1541 -23.6595

JOB |

Energies

Energy Value Units
SCF Done: -1582.99557214 Eh
Zero-point correction 0.414379 Eh
Thermal correction to Energy 0.440882 Eh
Thermal correction to Enthalpy 0.441826 Eh
Thermal correction to Gibbs Free Energy 0.353859 Eh
Sum of electronic and zero-point Energies -1582.581193 Eh
Sum of electronic and thermal Energies -1582.554690 Eh
Sum of electronic and thermal Enthalpies -1582.553746 Eh
Sum of electronic and thermal Free Energies -1582.641713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8410 6.1943 4.1539 7.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4008 -149.2618 -182.9337 -22.2020 6.6264 3.9380

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