GENERAL INFO

Title: 000036257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 5 O 5
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: -1805.95802177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0293 4.3545 -1.0390 7.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4914 -194.0344 -184.9513 -2.8086 -22.7006 -10.9312

JOB |

Energies

Energy Value Units
SCF Done: -1805.95798886 Eh
Zero-point correction 0.371166 Eh
Thermal correction to Energy 0.399077 Eh
Thermal correction to Enthalpy 0.400022 Eh
Thermal correction to Gibbs Free Energy 0.307098 Eh
Sum of electronic and zero-point Energies -1805.586823 Eh
Sum of electronic and thermal Energies -1805.558911 Eh
Sum of electronic and thermal Enthalpies -1805.557967 Eh
Sum of electronic and thermal Free Energies -1805.650891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7472 -3.6618 3.1529 7.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9987 -199.6214 -174.5019 12.8258 18.0946 -3.7831

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