GENERAL INFO

Title: 000178767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1969.17261457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9017 -0.9450 -8.4555 8.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0738 -230.6975 -194.1435 21.0548 4.2246 -15.1425

JOB |

Energies

Energy Value Units
SCF Done: -1969.17255358 Eh
Zero-point correction 0.421367 Eh
Thermal correction to Energy 0.452349 Eh
Thermal correction to Enthalpy 0.453293 Eh
Thermal correction to Gibbs Free Energy 0.358422 Eh
Sum of electronic and zero-point Energies -1968.751187 Eh
Sum of electronic and thermal Energies -1968.720205 Eh
Sum of electronic and thermal Enthalpies -1968.719261 Eh
Sum of electronic and thermal Free Energies -1968.814132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6108 -7.9309 -3.2440 8.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7648 -183.6191 -240.4217 0.1680 -13.8975 -0.8443

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