GENERAL INFO

Title: 000065800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 9 O 1 P 3
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: -2139.93108466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5979 1.8156 0.2477 1.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9275 -174.4214 -174.7657 0.2250 -6.9936 9.0694

JOB |

Energies

Energy Value Units
SCF Done: -2139.93080323 Eh
Zero-point correction 0.434875 Eh
Thermal correction to Energy 0.464492 Eh
Thermal correction to Enthalpy 0.465436 Eh
Thermal correction to Gibbs Free Energy 0.372293 Eh
Sum of electronic and zero-point Energies -2139.495928 Eh
Sum of electronic and thermal Energies -2139.466312 Eh
Sum of electronic and thermal Enthalpies -2139.465367 Eh
Sum of electronic and thermal Free Energies -2139.558511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0446 -1.6122 -0.1882 1.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4789 -174.1089 -174.6665 3.9111 7.4824 7.2181

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