GENERAL INFO

Title: Ph3P+N2CHCO2Me_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323330
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: -1410.57609258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8107 0.3256 0.2917 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9629 -145.2135 -147.8609 4.5379 -5.6411 2.5655

JOB |

Energies

Energy Value Units
SCF Done: -1410.57609258 Eh
Zero-point correction 0.353390 Eh
Thermal correction to Energy 0.378157 Eh
Thermal correction to Enthalpy 0.379102 Eh
Thermal correction to Gibbs Free Energy 0.295259 Eh
Sum of electronic and zero-point Energies -1410.222702 Eh
Sum of electronic and thermal Energies -1410.197935 Eh
Sum of electronic and thermal Enthalpies -1410.196991 Eh
Sum of electronic and thermal Free Energies -1410.280834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8107 0.3256 0.2917 2.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9629 -145.2135 -147.8609 4.5379 -5.6411 2.5655

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