GENERAL INFO

Title: 000001789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 3 O 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1729.89838981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5997 8.4783 2.0936 9.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1181 -183.6403 -170.3642 -21.0778 -13.7065 10.0621

JOB |

Energies

Energy Value Units
SCF Done: -1729.89832488 Eh
Zero-point correction 0.419590 Eh
Thermal correction to Energy 0.448668 Eh
Thermal correction to Enthalpy 0.449612 Eh
Thermal correction to Gibbs Free Energy 0.357103 Eh
Sum of electronic and zero-point Energies -1729.478734 Eh
Sum of electronic and thermal Energies -1729.449657 Eh
Sum of electronic and thermal Enthalpies -1729.448713 Eh
Sum of electronic and thermal Free Energies -1729.541222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5090 -8.3485 -1.0134 9.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5970 -188.4865 -171.3933 20.4157 13.7073 12.7739

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