GENERAL INFO

Title: 000193893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1209.01583589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6860 -11.7324 5.9074 14.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1800 -92.0130 -136.4270 30.3913 -21.0123 0.2889

JOB |

Energies

Energy Value Units
SCF Done: -1209.01578978 Eh
Zero-point correction 0.426005 Eh
Thermal correction to Energy 0.450958 Eh
Thermal correction to Enthalpy 0.451902 Eh
Thermal correction to Gibbs Free Energy 0.368130 Eh
Sum of electronic and zero-point Energies -1208.589784 Eh
Sum of electronic and thermal Energies -1208.564832 Eh
Sum of electronic and thermal Enthalpies -1208.563887 Eh
Sum of electronic and thermal Free Energies -1208.647659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2956 13.5896 -2.1297 14.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8006 -108.8428 -129.5781 -41.6322 6.1345 3.2526

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