GENERAL INFO

Title: 000075354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 1 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: -1360.32709194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0085 -0.1628 3.9334 4.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3242 -153.5600 -150.7281 5.0903 -4.0488 0.3492

JOB |

Energies

Energy Value Units
SCF Done: -1360.32704996 Eh
Zero-point correction 0.389649 Eh
Thermal correction to Energy 0.413918 Eh
Thermal correction to Enthalpy 0.414862 Eh
Thermal correction to Gibbs Free Energy 0.332855 Eh
Sum of electronic and zero-point Energies -1359.937401 Eh
Sum of electronic and thermal Energies -1359.913132 Eh
Sum of electronic and thermal Enthalpies -1359.912188 Eh
Sum of electronic and thermal Free Energies -1359.994195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9059 0.0405 -3.0504 4.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1987 -154.3251 -149.2539 -4.9284 2.9206 -0.2221

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