GENERAL INFO

Title: 000280867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28N3OP
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: -1205.91328364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0428 -0.5863 2.5890 2.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3919 -129.9508 -140.5534 2.3127 6.1002 2.5689

JOB |

Energies

Energy Value Units
SCF Done: -1205.91319325 Eh
Zero-point correction 0.417407 Eh
Thermal correction to Energy 0.442359 Eh
Thermal correction to Enthalpy 0.443303 Eh
Thermal correction to Gibbs Free Energy 0.360141 Eh
Sum of electronic and zero-point Energies -1205.495786 Eh
Sum of electronic and thermal Energies -1205.470834 Eh
Sum of electronic and thermal Enthalpies -1205.469890 Eh
Sum of electronic and thermal Free Energies -1205.553052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0545 0.0761 2.6533 2.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4599 -130.2852 -140.9177 2.7181 -5.0086 0.4126

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