GENERAL INFO

Title: 000137959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 6 P 2
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: -1249.38376268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -0.0135 0.0009 0.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5465 -95.6138 -101.8171 0.0231 -0.0106 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1249.38373472 Eh
Zero-point correction 0.258390 Eh
Thermal correction to Energy 0.276650 Eh
Thermal correction to Enthalpy 0.277594 Eh
Thermal correction to Gibbs Free Energy 0.214538 Eh
Sum of electronic and zero-point Energies -1249.125345 Eh
Sum of electronic and thermal Energies -1249.107085 Eh
Sum of electronic and thermal Enthalpies -1249.106141 Eh
Sum of electronic and thermal Free Energies -1249.169197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -0.0059 0.0012 0.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5401 -95.6201 -101.8189 -0.0009 -0.0114 0.0144

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