GENERAL INFO

Title: 000114516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 4 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: -1674.34525464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3613 0.1454 1.3321 5.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7361 -170.6943 -165.2995 17.6942 -12.2153 -8.7569

JOB |

Energies

Energy Value Units
SCF Done: -1674.34518404 Eh
Zero-point correction 0.322072 Eh
Thermal correction to Energy 0.348733 Eh
Thermal correction to Enthalpy 0.349677 Eh
Thermal correction to Gibbs Free Energy 0.261006 Eh
Sum of electronic and zero-point Energies -1674.023112 Eh
Sum of electronic and thermal Energies -1673.996451 Eh
Sum of electronic and thermal Enthalpies -1673.995507 Eh
Sum of electronic and thermal Free Energies -1674.084178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4342 -0.4989 0.8744 5.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2804 -172.1054 -160.7679 15.8918 15.5024 9.3963

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