GENERAL INFO

Title: 000272666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H27N6P
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: -1027.73227914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3955 0.2329 -0.7284 0.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7699 -102.5567 -109.8696 -0.5573 1.1240 1.1112

JOB |

Energies

Energy Value Units
SCF Done: -1027.73226734 Eh
Zero-point correction 0.371480 Eh
Thermal correction to Energy 0.394720 Eh
Thermal correction to Enthalpy 0.395664 Eh
Thermal correction to Gibbs Free Energy 0.320002 Eh
Sum of electronic and zero-point Energies -1027.360787 Eh
Sum of electronic and thermal Energies -1027.337548 Eh
Sum of electronic and thermal Enthalpies -1027.336604 Eh
Sum of electronic and thermal Free Energies -1027.412266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5007 0.1614 -0.6796 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5294 -102.2115 -109.4345 -1.4492 2.2468 0.9470

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