GENERAL INFO

Title: 000196375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 3 O 10 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: -1915.66166950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 2.5540 2.3205 3.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5821 -202.4334 -193.3547 -30.0760 -2.0300 0.1711

JOB |

Energies

Energy Value Units
SCF Done: -1915.66168963 Eh
Zero-point correction 0.373649 Eh
Thermal correction to Energy 0.403420 Eh
Thermal correction to Enthalpy 0.404364 Eh
Thermal correction to Gibbs Free Energy 0.313280 Eh
Sum of electronic and zero-point Energies -1915.288041 Eh
Sum of electronic and thermal Energies -1915.258269 Eh
Sum of electronic and thermal Enthalpies -1915.257325 Eh
Sum of electronic and thermal Free Energies -1915.348410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6850 -3.0126 -1.5371 3.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6576 -182.5027 -191.4204 28.2130 -6.6740 -5.0340

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