GENERAL INFO

Title: 000007925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -1064.48835123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1883 -2.1026 -2.6735 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8451 -88.4814 -104.8049 -4.4891 4.3140 1.5090

JOB |

Energies

Energy Value Units
SCF Done: -1064.48831007 Eh
Zero-point correction 0.233884 Eh
Thermal correction to Energy 0.252403 Eh
Thermal correction to Enthalpy 0.253347 Eh
Thermal correction to Gibbs Free Energy 0.182782 Eh
Sum of electronic and zero-point Energies -1064.254426 Eh
Sum of electronic and thermal Energies -1064.235907 Eh
Sum of electronic and thermal Enthalpies -1064.234963 Eh
Sum of electronic and thermal Free Energies -1064.305528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5354 2.0306 -2.4098 4.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7220 -89.7966 -105.2480 -0.4512 -4.0383 0.3001

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