GENERAL INFO

Title: 000065878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1122.42392861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0866 -1.6698 -0.3934 2.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2752 -100.5959 -106.1090 -8.7112 -0.9344 8.7359

JOB |

Energies

Energy Value Units
SCF Done: -1122.42393527 Eh
Zero-point correction 0.227593 Eh
Thermal correction to Energy 0.245558 Eh
Thermal correction to Enthalpy 0.246503 Eh
Thermal correction to Gibbs Free Energy 0.180353 Eh
Sum of electronic and zero-point Energies -1122.196342 Eh
Sum of electronic and thermal Energies -1122.178377 Eh
Sum of electronic and thermal Enthalpies -1122.177433 Eh
Sum of electronic and thermal Free Energies -1122.243582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0192 -1.7341 0.2801 2.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4156 -100.0383 -107.5949 9.0358 0.8036 -7.8354

Report data Creative Commons License
This HTML file Creative Commons License