GENERAL INFO

Title: 000243916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N3OP
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: -1129.79101548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8804 -0.0483 2.3307 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0988 -116.8150 -131.9151 0.4544 3.0665 0.4816

JOB |

Energies

Energy Value Units
SCF Done: -1129.79103153 Eh
Zero-point correction 0.412561 Eh
Thermal correction to Energy 0.433038 Eh
Thermal correction to Enthalpy 0.433983 Eh
Thermal correction to Gibbs Free Energy 0.363416 Eh
Sum of electronic and zero-point Energies -1129.378470 Eh
Sum of electronic and thermal Energies -1129.357993 Eh
Sum of electronic and thermal Enthalpies -1129.357049 Eh
Sum of electronic and thermal Free Energies -1129.427615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8946 0.1579 -2.3200 2.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2780 -116.7494 -131.6061 -0.4231 -3.1433 1.0650

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