GENERAL INFO

Title: 000150227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100085
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: -1450.24890074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1969 -0.7176 -2.7101 8.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0652 -135.3558 -151.7497 15.8108 -5.3394 -5.7000

JOB |

Energies

Energy Value Units
SCF Done: -1450.24884312 Eh
Zero-point correction 0.339418 Eh
Thermal correction to Energy 0.361674 Eh
Thermal correction to Enthalpy 0.362619 Eh
Thermal correction to Gibbs Free Energy 0.286290 Eh
Sum of electronic and zero-point Energies -1449.909425 Eh
Sum of electronic and thermal Energies -1449.887169 Eh
Sum of electronic and thermal Enthalpies -1449.886224 Eh
Sum of electronic and thermal Free Energies -1449.962553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0850 -1.9333 2.4394 8.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4228 -140.3478 -151.9954 -13.7129 -5.5724 5.5261

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