GENERAL INFO

Title: 000236445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N6OP
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: -1217.14639044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8755 -0.4068 4.6062 4.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0525 -133.9870 -136.2496 3.7220 -3.8311 1.2328

JOB |

Energies

Energy Value Units
SCF Done: -1217.14620952 Eh
Zero-point correction 0.408186 Eh
Thermal correction to Energy 0.428187 Eh
Thermal correction to Enthalpy 0.429131 Eh
Thermal correction to Gibbs Free Energy 0.359162 Eh
Sum of electronic and zero-point Energies -1216.738023 Eh
Sum of electronic and thermal Energies -1216.718023 Eh
Sum of electronic and thermal Enthalpies -1216.717079 Eh
Sum of electronic and thermal Free Energies -1216.787048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 -1.0637 -4.6691 4.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8728 -127.8621 -136.3956 -4.8090 -4.4728 1.9705

Report data Creative Commons License
This HTML file Creative Commons License