GENERAL INFO

Title: 000286141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N6OP
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: -1443.11251600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7587 7.3977 -1.5967 7.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0968 -153.2608 -159.5114 -8.4774 -8.3345 -7.1445

JOB |

Energies

Energy Value Units
SCF Done: -1443.11250466 Eh
Zero-point correction 0.389797 Eh
Thermal correction to Energy 0.415987 Eh
Thermal correction to Enthalpy 0.416931 Eh
Thermal correction to Gibbs Free Energy 0.332867 Eh
Sum of electronic and zero-point Energies -1442.722707 Eh
Sum of electronic and thermal Energies -1442.696518 Eh
Sum of electronic and thermal Enthalpies -1442.695573 Eh
Sum of electronic and thermal Free Energies -1442.779638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7374 7.4720 -1.2147 7.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7297 -156.2332 -160.3695 -7.9289 -8.5560 -7.2456

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