GENERAL INFO

Title: 000149454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 O 14 P 3
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: -2536.42407962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3719 5.0114 1.9532 8.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0735 -164.5491 -202.1257 -21.4429 -10.9211 11.8980

JOB |

Energies

Energy Value Units
SCF Done: -2536.42414347 Eh
Zero-point correction 0.281261 Eh
Thermal correction to Energy 0.310099 Eh
Thermal correction to Enthalpy 0.311043 Eh
Thermal correction to Gibbs Free Energy 0.222080 Eh
Sum of electronic and zero-point Energies -2536.142883 Eh
Sum of electronic and thermal Energies -2536.114045 Eh
Sum of electronic and thermal Enthalpies -2536.113100 Eh
Sum of electronic and thermal Free Energies -2536.202064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8441 1.2414 -2.5392 8.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8991 -200.4692 -199.7200 11.0218 19.0129 -0.0584

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