GENERAL INFO

Title: pph33b3lyp_f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C18H15P
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.34074580 Eh
Zero-point correction 0.273990 Eh
Thermal correction to Energy 0.289891 Eh
Thermal correction to Enthalpy 0.290835 Eh
Thermal correction to Gibbs Free Energy 0.227786 Eh
Sum of electronic and zero-point Energies -1036.066755 Eh
Sum of electronic and thermal Energies -1036.050855 Eh
Sum of electronic and thermal Enthalpies -1036.049911 Eh
Sum of electronic and thermal Free Energies -1036.112960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0006 1.4679 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4180 -111.4147 -118.4111 -0.0148 -0.0086 0.0005

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