GENERAL INFO

Title: 000126687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1160.51208507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8720 0.7120 -0.0408 1.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9674 -97.6407 -114.4384 -12.5299 7.3468 1.0020

JOB |

Energies

Energy Value Units
SCF Done: -1160.51203458 Eh
Zero-point correction 0.233344 Eh
Thermal correction to Energy 0.252621 Eh
Thermal correction to Enthalpy 0.253565 Eh
Thermal correction to Gibbs Free Energy 0.181511 Eh
Sum of electronic and zero-point Energies -1160.278690 Eh
Sum of electronic and thermal Energies -1160.259413 Eh
Sum of electronic and thermal Enthalpies -1160.258469 Eh
Sum of electronic and thermal Free Energies -1160.330523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9004 -0.6677 -0.1129 1.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5667 -98.5402 -114.2379 -12.3607 -8.5693 0.2007

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