GENERAL INFO

Title: 000084326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 2 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: -1074.33738813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2212 -0.1103 0.7137 0.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5323 -117.4427 -121.6708 -1.7958 1.7911 1.4200

JOB |

Energies

Energy Value Units
SCF Done: -1074.33734815 Eh
Zero-point correction 0.381332 Eh
Thermal correction to Energy 0.400042 Eh
Thermal correction to Enthalpy 0.400986 Eh
Thermal correction to Gibbs Free Energy 0.333201 Eh
Sum of electronic and zero-point Energies -1073.956016 Eh
Sum of electronic and thermal Energies -1073.937306 Eh
Sum of electronic and thermal Enthalpies -1073.936362 Eh
Sum of electronic and thermal Free Energies -1074.004147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1362 -0.1872 0.7187 0.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2368 -117.6152 -121.7514 1.7896 -1.7015 1.4317

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