GENERAL INFO

Title: 000001906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 7 O 6 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: -1799.26230199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5865 1.3052 -5.4495 6.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9003 -165.1096 -188.7743 -25.4706 8.7171 -6.2834

JOB |

Energies

Energy Value Units
SCF Done: -1799.26224674 Eh
Zero-point correction 0.442717 Eh
Thermal correction to Energy 0.472713 Eh
Thermal correction to Enthalpy 0.473657 Eh
Thermal correction to Gibbs Free Energy 0.380270 Eh
Sum of electronic and zero-point Energies -1798.819529 Eh
Sum of electronic and thermal Energies -1798.789534 Eh
Sum of electronic and thermal Enthalpies -1798.788590 Eh
Sum of electronic and thermal Free Energies -1798.881977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6302 -0.1445 -5.9501 6.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2597 -171.0297 -186.6772 -25.3009 -14.5135 6.4321

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