GENERAL INFO

Title: 000272669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N2P
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: -993.405391072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2096 -1.2566 1.3859 2.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0318 -96.8220 -106.6556 0.5763 5.0733 2.9081

JOB |

Energies

Energy Value Units
SCF Done: -993.405306876 Eh
Zero-point correction 0.274965 Eh
Thermal correction to Energy 0.291391 Eh
Thermal correction to Enthalpy 0.292335 Eh
Thermal correction to Gibbs Free Energy 0.229082 Eh
Sum of electronic and zero-point Energies -993.130342 Eh
Sum of electronic and thermal Energies -993.113916 Eh
Sum of electronic and thermal Enthalpies -993.112972 Eh
Sum of electronic and thermal Free Energies -993.176225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3558 0.0015 1.7685 2.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9485 -99.7010 -107.8868 3.2214 -3.2155 2.7950

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