GENERAL INFO

Title: bimnme2-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H13N2PPd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -929.632295747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4028 -0.0066 -0.0086 2.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7397 -87.7605 -106.2628 0.0300 0.0161 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -929.632295747 Eh
Zero-point correction 0.203210 Eh
Thermal correction to Energy 0.218025 Eh
Thermal correction to Enthalpy 0.218969 Eh
Thermal correction to Gibbs Free Energy 0.159112 Eh
Sum of electronic and zero-point Energies -929.429086 Eh
Sum of electronic and thermal Energies -929.414271 Eh
Sum of electronic and thermal Enthalpies -929.413327 Eh
Sum of electronic and thermal Free Energies -929.473184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4028 -0.0066 -0.0086 2.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7397 -87.7605 -106.2628 0.0300 0.0161 0.0003

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