GENERAL INFO

Title: 000129702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 8 O 4
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: -1739.74513536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7689 5.6588 3.4469 10.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0743 -157.8108 -145.8471 -35.5116 -3.3128 -11.7343

JOB |

Energies

Energy Value Units
SCF Done: -1739.74515028 Eh
Zero-point correction 0.303022 Eh
Thermal correction to Energy 0.328995 Eh
Thermal correction to Enthalpy 0.329939 Eh
Thermal correction to Gibbs Free Energy 0.243162 Eh
Sum of electronic and zero-point Energies -1739.442128 Eh
Sum of electronic and thermal Energies -1739.416155 Eh
Sum of electronic and thermal Enthalpies -1739.415211 Eh
Sum of electronic and thermal Free Energies -1739.501988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8191 2.2762 6.1506 10.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0823 -140.8613 -161.6904 -4.1170 37.1395 -8.1259

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