GENERAL INFO

Title: 000036785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23586
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: -1056.01663951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5885 0.6710 0.5254 3.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2734 -93.8540 -100.1531 6.9782 2.0388 -0.5298

JOB |

Energies

Energy Value Units
SCF Done: -1056.01666777 Eh
Zero-point correction 0.254833 Eh
Thermal correction to Energy 0.270025 Eh
Thermal correction to Enthalpy 0.270969 Eh
Thermal correction to Gibbs Free Energy 0.210811 Eh
Sum of electronic and zero-point Energies -1055.761835 Eh
Sum of electronic and thermal Energies -1055.746643 Eh
Sum of electronic and thermal Enthalpies -1055.745699 Eh
Sum of electronic and thermal Free Energies -1055.805857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5732 -0.7514 0.5226 3.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0060 -93.4886 -100.3411 6.1235 -2.7855 -0.0220

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