GENERAL INFO

Title: 000002460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1915.09579075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4087 2.9497 -5.3402 9.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3554 -176.9932 -199.3671 10.0248 -5.4152 6.7836

JOB |

Energies

Energy Value Units
SCF Done: -1915.09566856 Eh
Zero-point correction 0.425692 Eh
Thermal correction to Energy 0.456192 Eh
Thermal correction to Enthalpy 0.457136 Eh
Thermal correction to Gibbs Free Energy 0.360621 Eh
Sum of electronic and zero-point Energies -1914.669976 Eh
Sum of electronic and thermal Energies -1914.639477 Eh
Sum of electronic and thermal Enthalpies -1914.638532 Eh
Sum of electronic and thermal Free Energies -1914.735048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0625 4.0111 5.1137 9.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6921 -179.2295 -197.8192 -9.4604 -5.4190 -6.4541

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