GENERAL INFO

Title: 000189137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 6 O 8 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: -1855.02217629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4492 3.5417 -1.3071 5.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6057 -180.3059 -191.7838 24.9175 -10.9761 -3.8589

JOB |

Energies

Energy Value Units
SCF Done: -1855.02217745 Eh
Zero-point correction 0.402775 Eh
Thermal correction to Energy 0.433768 Eh
Thermal correction to Enthalpy 0.434712 Eh
Thermal correction to Gibbs Free Energy 0.338777 Eh
Sum of electronic and zero-point Energies -1854.619402 Eh
Sum of electronic and thermal Energies -1854.588410 Eh
Sum of electronic and thermal Enthalpies -1854.587466 Eh
Sum of electronic and thermal Free Energies -1854.683401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3891 5.3233 0.0712 5.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5977 -199.8290 -191.4125 -21.3181 -7.8348 -0.0406

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