GENERAL INFO

Title: 000130380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 2 N 2 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: -1726.48729200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5749 0.9477 1.7360 2.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7231 -144.6392 -133.6361 16.4042 -2.5324 -3.5344

JOB |

Energies

Energy Value Units
SCF Done: -1726.48727028 Eh
Zero-point correction 0.350746 Eh
Thermal correction to Energy 0.373330 Eh
Thermal correction to Enthalpy 0.374274 Eh
Thermal correction to Gibbs Free Energy 0.295897 Eh
Sum of electronic and zero-point Energies -1726.136524 Eh
Sum of electronic and thermal Energies -1726.113940 Eh
Sum of electronic and thermal Enthalpies -1726.112996 Eh
Sum of electronic and thermal Free Energies -1726.191373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2679 -1.0308 1.7628 2.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8990 -138.2701 -133.9276 14.6579 2.0230 3.5544

Report data Creative Commons License
This HTML file Creative Commons License