GENERAL INFO

Title: 000042084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 6
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: -1313.60286861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8303 -3.3125 -1.7853 3.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6322 -173.5246 -142.3452 -1.6290 -6.7454 10.0631

JOB |

Energies

Energy Value Units
SCF Done: -1313.60286056 Eh
Zero-point correction 0.394364 Eh
Thermal correction to Energy 0.421900 Eh
Thermal correction to Enthalpy 0.422844 Eh
Thermal correction to Gibbs Free Energy 0.334976 Eh
Sum of electronic and zero-point Energies -1313.208496 Eh
Sum of electronic and thermal Energies -1313.180961 Eh
Sum of electronic and thermal Enthalpies -1313.180016 Eh
Sum of electronic and thermal Free Energies -1313.267885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0357 2.9711 -2.2247 3.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1735 -176.3953 -141.3270 1.0093 6.7776 -4.0206

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