GENERAL INFO

Title: 000028178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18263
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: -1915.09633515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8238 0.6168 -4.5941 4.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2276 -183.5362 -202.5853 -7.5503 24.2619 15.3945

JOB |

Energies

Energy Value Units
SCF Done: -1915.09625739 Eh
Zero-point correction 0.424373 Eh
Thermal correction to Energy 0.455656 Eh
Thermal correction to Enthalpy 0.456600 Eh
Thermal correction to Gibbs Free Energy 0.353687 Eh
Sum of electronic and zero-point Energies -1914.671885 Eh
Sum of electronic and thermal Energies -1914.640601 Eh
Sum of electronic and thermal Enthalpies -1914.639657 Eh
Sum of electronic and thermal Free Energies -1914.742571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8079 0.1150 -4.6409 4.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6942 -180.4618 -206.4931 -5.2163 25.8704 13.5634

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