GENERAL INFO

Title: 000145639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1134.39691487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 0.4072 -0.4740 0.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5503 -133.1486 -131.7283 -0.4740 -0.4745 2.9884

JOB |

Energies

Energy Value Units
SCF Done: -1134.39681232 Eh
Zero-point correction 0.478040 Eh
Thermal correction to Energy 0.505441 Eh
Thermal correction to Enthalpy 0.506385 Eh
Thermal correction to Gibbs Free Energy 0.416875 Eh
Sum of electronic and zero-point Energies -1133.918773 Eh
Sum of electronic and thermal Energies -1133.891372 Eh
Sum of electronic and thermal Enthalpies -1133.890428 Eh
Sum of electronic and thermal Free Energies -1133.979938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.4507 0.4381 0.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4845 -133.6652 -131.2411 -0.3063 -0.8562 -2.6957

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