GENERAL INFO

Title: 000087279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57043
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: -1056.05699720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6331 2.0374 3.0693 4.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8612 -88.8284 -98.5879 -0.8450 8.6199 -3.2464

JOB |

Energies

Energy Value Units
SCF Done: -1056.05705805 Eh
Zero-point correction 0.253442 Eh
Thermal correction to Energy 0.269420 Eh
Thermal correction to Enthalpy 0.270364 Eh
Thermal correction to Gibbs Free Energy 0.209204 Eh
Sum of electronic and zero-point Energies -1055.803616 Eh
Sum of electronic and thermal Energies -1055.787638 Eh
Sum of electronic and thermal Enthalpies -1055.786694 Eh
Sum of electronic and thermal Free Energies -1055.847854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7827 -1.7361 3.1694 4.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2136 -88.3885 -98.9557 1.8550 -8.7151 3.6707

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