GENERAL INFO

Title: Ph3PN2CHCO2Me_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323326
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C21H19N2O2P
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1410.58618333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7207 -0.9656 2.0285 5.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6858 -150.4427 -143.0309 -0.3569 1.4933 -0.1129

JOB |

Energies

Energy Value Units
SCF Done: -1410.58618333 Eh
Zero-point correction 0.355933 Eh
Thermal correction to Energy 0.379580 Eh
Thermal correction to Enthalpy 0.380524 Eh
Thermal correction to Gibbs Free Energy 0.298852 Eh
Sum of electronic and zero-point Energies -1410.230250 Eh
Sum of electronic and thermal Energies -1410.206603 Eh
Sum of electronic and thermal Enthalpies -1410.205659 Eh
Sum of electronic and thermal Free Energies -1410.287332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7207 -0.9656 2.0285 5.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6858 -150.4427 -143.0309 -0.3569 1.4933 -0.1129

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