GENERAL INFO

Title: 000099744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -1152.83937958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3366 -0.2722 0.6702 0.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5561 -129.9512 -134.3296 1.9585 -2.6265 0.8095

JOB |

Energies

Energy Value Units
SCF Done: -1152.83935075 Eh
Zero-point correction 0.436156 Eh
Thermal correction to Energy 0.457011 Eh
Thermal correction to Enthalpy 0.457956 Eh
Thermal correction to Gibbs Free Energy 0.387199 Eh
Sum of electronic and zero-point Energies -1152.403195 Eh
Sum of electronic and thermal Energies -1152.382339 Eh
Sum of electronic and thermal Enthalpies -1152.381395 Eh
Sum of electronic and thermal Free Energies -1152.452152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 0.3395 0.7001 0.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1235 -133.6599 -134.8518 0.1371 -0.2570 -2.6018

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