GENERAL INFO

Title: 000199167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 N 9 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: -2104.05480329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1985 0.5604 0.6835 0.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6540 -181.4997 -174.6956 1.7940 -3.9851 11.5230

JOB |

Energies

Energy Value Units
SCF Done: -2104.05481042 Eh
Zero-point correction 0.458832 Eh
Thermal correction to Energy 0.488686 Eh
Thermal correction to Enthalpy 0.489630 Eh
Thermal correction to Gibbs Free Energy 0.396013 Eh
Sum of electronic and zero-point Energies -2103.595979 Eh
Sum of electronic and thermal Energies -2103.566125 Eh
Sum of electronic and thermal Enthalpies -2103.565180 Eh
Sum of electronic and thermal Free Energies -2103.658798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 -0.6717 0.5967 0.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5139 -177.4663 -177.8275 2.1209 4.9431 -11.9423

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