GENERAL INFO

Title: 000150535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99890
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: -1450.25053674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8727 -2.2024 -2.5735 8.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3629 -137.8848 -156.6915 -26.2266 6.6725 2.4414

JOB |

Energies

Energy Value Units
SCF Done: -1450.25048186 Eh
Zero-point correction 0.339250 Eh
Thermal correction to Energy 0.361702 Eh
Thermal correction to Enthalpy 0.362646 Eh
Thermal correction to Gibbs Free Energy 0.285328 Eh
Sum of electronic and zero-point Energies -1449.911232 Eh
Sum of electronic and thermal Energies -1449.888780 Eh
Sum of electronic and thermal Enthalpies -1449.887836 Eh
Sum of electronic and thermal Free Energies -1449.965154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1780 -1.2872 2.2191 8.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2570 -141.0403 -154.0804 28.6087 1.1420 -4.3901

Report data Creative Commons License
This HTML file Creative Commons License