GENERAL INFO

Title: 000189739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 15 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: -2729.31793412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1773 -3.4349 0.9537 4.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5518 -222.1370 -201.7312 -3.5753 21.0517 -1.0333

JOB |

Energies

Energy Value Units
SCF Done: -2729.31809465 Eh
Zero-point correction 0.367967 Eh
Thermal correction to Energy 0.402437 Eh
Thermal correction to Enthalpy 0.403381 Eh
Thermal correction to Gibbs Free Energy 0.302066 Eh
Sum of electronic and zero-point Energies -2728.950128 Eh
Sum of electronic and thermal Energies -2728.915658 Eh
Sum of electronic and thermal Enthalpies -2728.914714 Eh
Sum of electronic and thermal Free Energies -2729.016028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6601 -3.0318 0.4560 4.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5600 -218.9183 -198.2871 1.1783 11.2904 7.9177

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