GENERAL INFO

Title: 000165519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 16 P 2
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: -2579.20395583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3805 -6.4849 -1.1424 7.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.6799 -234.4557 -212.0022 19.3875 0.5075 -3.7467

JOB |

Energies

Energy Value Units
SCF Done: -2579.20384875 Eh
Zero-point correction 0.425483 Eh
Thermal correction to Energy 0.463674 Eh
Thermal correction to Enthalpy 0.464618 Eh
Thermal correction to Gibbs Free Energy 0.351410 Eh
Sum of electronic and zero-point Energies -2578.778366 Eh
Sum of electronic and thermal Energies -2578.740175 Eh
Sum of electronic and thermal Enthalpies -2578.739231 Eh
Sum of electronic and thermal Free Energies -2578.852439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1684 -1.8232 0.2911 7.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2339 -223.2178 -214.0290 -6.9528 -9.4014 -4.9508

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