GENERAL INFO

Title: 000196384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 1 O 12 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: -1921.97432595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9594 5.6963 -3.7653 6.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8489 -169.5492 -179.0436 -21.5062 10.4771 -0.2629

JOB |

Energies

Energy Value Units
SCF Done: -1921.97433447 Eh
Zero-point correction 0.432108 Eh
Thermal correction to Energy 0.463616 Eh
Thermal correction to Enthalpy 0.464561 Eh
Thermal correction to Gibbs Free Energy 0.369335 Eh
Sum of electronic and zero-point Energies -1921.542226 Eh
Sum of electronic and thermal Energies -1921.510718 Eh
Sum of electronic and thermal Enthalpies -1921.509774 Eh
Sum of electronic and thermal Free Energies -1921.604999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7232 6.1609 -2.5744 6.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1363 -163.8379 -178.3644 -17.4982 6.3317 0.1227

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