GENERAL INFO

Title: 000057909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1397.35288465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1040 -1.0266 -0.7354 10.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1410 -144.2920 -146.2069 7.2209 -7.2527 2.9529

JOB |

Energies

Energy Value Units
SCF Done: -1397.35284755 Eh
Zero-point correction 0.369864 Eh
Thermal correction to Energy 0.391279 Eh
Thermal correction to Enthalpy 0.392223 Eh
Thermal correction to Gibbs Free Energy 0.317632 Eh
Sum of electronic and zero-point Energies -1396.982983 Eh
Sum of electronic and thermal Energies -1396.961568 Eh
Sum of electronic and thermal Enthalpies -1396.960624 Eh
Sum of electronic and thermal Free Energies -1397.035215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1273 0.9784 -0.4109 10.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2585 -143.9142 -146.1766 4.5927 10.0922 -2.7010

Report data Creative Commons License
This HTML file Creative Commons License