GENERAL INFO

Title: 000072589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 24 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: -1758.22978040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0300 0.0176 -0.4409 0.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4263 -127.3725 -116.7486 -0.1041 -0.1767 -0.3743

JOB |

Energies

Energy Value Units
SCF Done: -1758.22955015 Eh
Zero-point correction 0.342207 Eh
Thermal correction to Energy 0.368875 Eh
Thermal correction to Enthalpy 0.369820 Eh
Thermal correction to Gibbs Free Energy 0.283579 Eh
Sum of electronic and zero-point Energies -1757.887343 Eh
Sum of electronic and thermal Energies -1757.860675 Eh
Sum of electronic and thermal Enthalpies -1757.859731 Eh
Sum of electronic and thermal Free Energies -1757.945971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 -0.0018 -0.4413 0.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3598 -127.4619 -116.8100 -0.0975 -0.3260 -0.1497

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