GENERAL INFO

Title: 000066694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1056.02660817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0067 -5.8566 0.1303 7.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7059 -99.6403 -98.3647 4.4480 1.1187 1.4002

JOB |

Energies

Energy Value Units
SCF Done: -1056.02656628 Eh
Zero-point correction 0.254463 Eh
Thermal correction to Energy 0.270439 Eh
Thermal correction to Enthalpy 0.271383 Eh
Thermal correction to Gibbs Free Energy 0.209855 Eh
Sum of electronic and zero-point Energies -1055.772103 Eh
Sum of electronic and thermal Energies -1055.756128 Eh
Sum of electronic and thermal Enthalpies -1055.755183 Eh
Sum of electronic and thermal Free Energies -1055.816711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0139 6.4194 -0.2905 7.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6096 -100.2536 -98.4017 -9.2487 -1.1223 1.0394

Report data Creative Commons License
This HTML file Creative Commons License