GENERAL INFO

Title: 000001907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 7 O 7 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: -1875.60561324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1063 0.4379 -2.7276 5.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4661 -193.3671 -203.1373 15.7639 15.5202 1.9075

JOB |

Energies

Energy Value Units
SCF Done: -1875.60560298 Eh
Zero-point correction 0.465925 Eh
Thermal correction to Energy 0.498774 Eh
Thermal correction to Enthalpy 0.499718 Eh
Thermal correction to Gibbs Free Energy 0.397255 Eh
Sum of electronic and zero-point Energies -1875.139678 Eh
Sum of electronic and thermal Energies -1875.106829 Eh
Sum of electronic and thermal Enthalpies -1875.105885 Eh
Sum of electronic and thermal Free Energies -1875.208348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1323 -2.2874 -1.4594 5.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1126 -201.8346 -198.5409 21.2549 -1.8800 -2.3021

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