GENERAL INFO

Title: 000229495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N9OP
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: -1607.63061097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1444 -0.0942 0.3926 1.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.2188 -232.6984 -226.1300 -5.3811 -14.8789 5.2674

JOB |

Energies

Energy Value Units
SCF Done: -1607.63055194 Eh
Zero-point correction 0.408216 Eh
Thermal correction to Energy 0.441388 Eh
Thermal correction to Enthalpy 0.442332 Eh
Thermal correction to Gibbs Free Energy 0.338151 Eh
Sum of electronic and zero-point Energies -1607.222336 Eh
Sum of electronic and thermal Energies -1607.189164 Eh
Sum of electronic and thermal Enthalpies -1607.188220 Eh
Sum of electronic and thermal Free Energies -1607.292400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3413 -1.0509 -0.5031 1.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8475 -238.3401 -228.7938 -1.1687 -7.9550 -16.4691

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