GENERAL INFO

Title: 000057127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 2 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: -1187.60214352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1162 -1.1464 0.9798 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4860 -109.1528 -112.3692 -3.5637 3.2204 3.8223

JOB |

Energies

Energy Value Units
SCF Done: -1187.60206125 Eh
Zero-point correction 0.295455 Eh
Thermal correction to Energy 0.314855 Eh
Thermal correction to Enthalpy 0.315799 Eh
Thermal correction to Gibbs Free Energy 0.246690 Eh
Sum of electronic and zero-point Energies -1187.306606 Eh
Sum of electronic and thermal Energies -1187.287207 Eh
Sum of electronic and thermal Enthalpies -1187.286262 Eh
Sum of electronic and thermal Free Energies -1187.355371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0489 -1.2877 0.7925 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0064 -109.5838 -111.0333 -5.8177 2.8270 3.8135

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