GENERAL INFO

Title: 000186190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 1 O 5 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: -1046.30584865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8629 0.2006 -1.4660 2.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0296 -103.0144 -82.5456 10.9977 12.5213 -2.8427

JOB |

Energies

Energy Value Units
SCF Done: -1046.30588019 Eh
Zero-point correction 0.213767 Eh
Thermal correction to Energy 0.232271 Eh
Thermal correction to Enthalpy 0.233215 Eh
Thermal correction to Gibbs Free Energy 0.164976 Eh
Sum of electronic and zero-point Energies -1046.092113 Eh
Sum of electronic and thermal Energies -1046.073609 Eh
Sum of electronic and thermal Enthalpies -1046.072665 Eh
Sum of electronic and thermal Free Energies -1046.140904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5860 -1.1349 1.3621 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8353 -93.4583 -90.5469 -18.2131 -5.7442 -7.6788

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