GENERAL INFO

Title: 000150531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 O 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: -1450.25041847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8272 3.0316 3.7998 9.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1884 -146.1883 -156.6559 15.3336 4.1541 -2.1755

JOB |

Energies

Energy Value Units
SCF Done: -1450.25043320 Eh
Zero-point correction 0.339122 Eh
Thermal correction to Energy 0.361632 Eh
Thermal correction to Enthalpy 0.362576 Eh
Thermal correction to Gibbs Free Energy 0.285213 Eh
Sum of electronic and zero-point Energies -1449.911311 Eh
Sum of electronic and thermal Energies -1449.888801 Eh
Sum of electronic and thermal Enthalpies -1449.887857 Eh
Sum of electronic and thermal Free Energies -1449.965220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4645 -6.3018 1.8436 9.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6112 -147.6205 -154.2274 1.0089 -0.9351 2.8340

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