GENERAL INFO

Title: 000241799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N3OP
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: -1090.51339716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4661 1.2048 2.9467 3.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8205 -111.9225 -124.5630 -3.5708 -3.0417 -3.4842

JOB |

Energies

Energy Value Units
SCF Done: -1090.51331503 Eh
Zero-point correction 0.379350 Eh
Thermal correction to Energy 0.400585 Eh
Thermal correction to Enthalpy 0.401529 Eh
Thermal correction to Gibbs Free Energy 0.327629 Eh
Sum of electronic and zero-point Energies -1090.133965 Eh
Sum of electronic and thermal Energies -1090.112730 Eh
Sum of electronic and thermal Enthalpies -1090.111786 Eh
Sum of electronic and thermal Free Energies -1090.185686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0393 1.8411 2.9825 3.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8447 -113.4004 -124.2672 1.8297 1.5166 -3.8941

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