GENERAL INFO

Title: 000194346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 35 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1287.91842455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5790 -10.2240 -1.4902 10.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8010 -83.2877 -132.6124 5.1156 15.5547 -9.7815

JOB |

Energies

Energy Value Units
SCF Done: -1287.91827597 Eh
Zero-point correction 0.492790 Eh
Thermal correction to Energy 0.521909 Eh
Thermal correction to Enthalpy 0.522853 Eh
Thermal correction to Gibbs Free Energy 0.426375 Eh
Sum of electronic and zero-point Energies -1287.425486 Eh
Sum of electronic and thermal Energies -1287.396367 Eh
Sum of electronic and thermal Enthalpies -1287.395423 Eh
Sum of electronic and thermal Free Energies -1287.491901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9000 9.5863 -2.5812 10.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8260 -82.5446 -135.3618 -5.9745 -15.7850 -0.5214

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