GENERAL INFO

Title: 000001988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 O 2
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: -1209.67426976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2893 4.9618 -1.3321 5.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2717 -132.8898 -106.5939 -8.9910 1.0880 0.9162

JOB |

Energies

Energy Value Units
SCF Done: -1209.67419886 Eh
Zero-point correction 0.312443 Eh
Thermal correction to Energy 0.332000 Eh
Thermal correction to Enthalpy 0.332944 Eh
Thermal correction to Gibbs Free Energy 0.262567 Eh
Sum of electronic and zero-point Energies -1209.361756 Eh
Sum of electronic and thermal Energies -1209.342199 Eh
Sum of electronic and thermal Enthalpies -1209.341254 Eh
Sum of electronic and thermal Free Energies -1209.411632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -5.6132 0.2056 5.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3704 -130.8103 -107.2528 -4.9085 -1.6085 -4.2061

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