GENERAL INFO

Title: 000064161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1 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: -1057.27052948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0844 -1.3920 0.3242 2.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1595 -103.3897 -96.0049 0.2281 0.2519 0.9026

JOB |

Energies

Energy Value Units
SCF Done: -1057.27027534 Eh
Zero-point correction 0.283090 Eh
Thermal correction to Energy 0.296146 Eh
Thermal correction to Enthalpy 0.297091 Eh
Thermal correction to Gibbs Free Energy 0.243006 Eh
Sum of electronic and zero-point Energies -1056.987186 Eh
Sum of electronic and thermal Energies -1056.974129 Eh
Sum of electronic and thermal Enthalpies -1056.973185 Eh
Sum of electronic and thermal Free Energies -1057.027269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7064 -1.8636 -0.0491 2.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4132 -103.9283 -95.8772 1.6208 -0.1470 -0.0445

Report data Creative Commons License
This HTML file Creative Commons License