GENERAL INFO

Title: 000127131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 2 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: -1027.55500547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3717 -2.0306 -4.9063 5.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1333 -88.2449 -104.1127 -1.5940 6.3359 -9.2619

JOB |

Energies

Energy Value Units
SCF Done: -1027.55496352 Eh
Zero-point correction 0.251310 Eh
Thermal correction to Energy 0.268874 Eh
Thermal correction to Enthalpy 0.269818 Eh
Thermal correction to Gibbs Free Energy 0.204514 Eh
Sum of electronic and zero-point Energies -1027.303654 Eh
Sum of electronic and thermal Energies -1027.286090 Eh
Sum of electronic and thermal Enthalpies -1027.285145 Eh
Sum of electronic and thermal Free Energies -1027.350449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3178 0.7239 -5.2743 5.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8597 -85.7685 -106.5061 -2.3482 -5.0050 4.1184

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