GENERAL INFO

Title: 000257734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N3O4P
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: -1356.41839598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4804 0.5601 3.0834 8.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5763 -132.2833 -151.1888 8.1261 12.8731 -2.1471

JOB |

Energies

Energy Value Units
SCF Done: -1356.41820708 Eh
Zero-point correction 0.438066 Eh
Thermal correction to Energy 0.465679 Eh
Thermal correction to Enthalpy 0.466623 Eh
Thermal correction to Gibbs Free Energy 0.375383 Eh
Sum of electronic and zero-point Energies -1355.980141 Eh
Sum of electronic and thermal Energies -1355.952528 Eh
Sum of electronic and thermal Enthalpies -1355.951584 Eh
Sum of electronic and thermal Free Energies -1356.042825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0541 7.0131 0.3928 8.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4502 -166.4083 -139.5815 9.6573 -4.5138 -4.2658

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