GENERAL INFO

Title: 000144105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 3 P 1
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: -900.079979347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 -0.9251 0.7569 1.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6449 -98.2699 -95.1197 -2.0883 1.0830 2.1796

JOB |

Energies

Energy Value Units
SCF Done: -900.079971682 Eh
Zero-point correction 0.333629 Eh
Thermal correction to Energy 0.352437 Eh
Thermal correction to Enthalpy 0.353381 Eh
Thermal correction to Gibbs Free Energy 0.287389 Eh
Sum of electronic and zero-point Energies -899.746342 Eh
Sum of electronic and thermal Energies -899.727535 Eh
Sum of electronic and thermal Enthalpies -899.726591 Eh
Sum of electronic and thermal Free Energies -899.792583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0886 -0.2101 1.1777 1.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1516 -94.0920 -98.5379 -1.4243 2.2768 1.1403

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