GENERAL INFO

Title: 000063388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 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: -1396.12128361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7279 -4.8036 -0.5081 5.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1149 -153.7705 -138.5060 5.6051 7.1185 -15.6004

JOB |

Energies

Energy Value Units
SCF Done: -1396.12134758 Eh
Zero-point correction 0.345595 Eh
Thermal correction to Energy 0.367212 Eh
Thermal correction to Enthalpy 0.368156 Eh
Thermal correction to Gibbs Free Energy 0.291502 Eh
Sum of electronic and zero-point Energies -1395.775752 Eh
Sum of electronic and thermal Energies -1395.754136 Eh
Sum of electronic and thermal Enthalpies -1395.753192 Eh
Sum of electronic and thermal Free Energies -1395.829845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3845 -4.9509 -0.7617 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6337 -153.7238 -138.6730 7.3217 7.8674 -15.7045

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