GENERAL INFO

Title: 000271741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H25N2P
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: -1645.10565817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6745 1.7914 0.9185 6.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5449 -182.9040 -191.9367 0.7593 -4.8050 1.0929

JOB |

Energies

Energy Value Units
SCF Done: -1645.10561104 Eh
Zero-point correction 0.462443 Eh
Thermal correction to Energy 0.491943 Eh
Thermal correction to Enthalpy 0.492887 Eh
Thermal correction to Gibbs Free Energy 0.395751 Eh
Sum of electronic and zero-point Energies -1644.643168 Eh
Sum of electronic and thermal Energies -1644.613668 Eh
Sum of electronic and thermal Enthalpies -1644.612724 Eh
Sum of electronic and thermal Free Energies -1644.709861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9398 -0.9467 -0.2879 6.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8888 -183.1202 -192.9670 -0.8068 3.4537 2.0977

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