GENERAL INFO

Title: 000151438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -855.787732304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1549 2.9311 0.2510 3.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5875 -69.8919 -66.5577 11.2890 7.0722 -4.2615

JOB |

Energies

Energy Value Units
SCF Done: -855.787704900 Eh
Zero-point correction 0.171587 Eh
Thermal correction to Energy 0.185464 Eh
Thermal correction to Enthalpy 0.186409 Eh
Thermal correction to Gibbs Free Energy 0.128193 Eh
Sum of electronic and zero-point Energies -855.616118 Eh
Sum of electronic and thermal Energies -855.602240 Eh
Sum of electronic and thermal Enthalpies -855.601296 Eh
Sum of electronic and thermal Free Energies -855.659512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1687 2.8459 0.7035 3.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1060 -68.6864 -68.3447 9.4893 8.3030 -4.9002

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