GENERAL INFO

Title: 000003029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1914.60592606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5583 -11.1853 2.8666 12.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.3619 -263.6654 -214.7264 66.9664 -29.8862 18.8638

JOB |

Energies

Energy Value Units
SCF Done: -1914.60605104 Eh
Zero-point correction 0.413686 Eh
Thermal correction to Energy 0.443814 Eh
Thermal correction to Enthalpy 0.444758 Eh
Thermal correction to Gibbs Free Energy 0.347795 Eh
Sum of electronic and zero-point Energies -1914.192365 Eh
Sum of electronic and thermal Energies -1914.162238 Eh
Sum of electronic and thermal Enthalpies -1914.161293 Eh
Sum of electronic and thermal Free Energies -1914.258256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9245 11.3538 2.2014 11.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.1824 -281.7857 -211.0008 64.5721 23.0859 -16.9160

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