GENERAL INFO

Title: 000166577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1052.60346746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8935 0.1542 1.2121 2.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9452 -83.3512 -90.5591 -0.3431 5.7566 -1.7749

JOB |

Energies

Energy Value Units
SCF Done: -1052.60347023 Eh
Zero-point correction 0.201186 Eh
Thermal correction to Energy 0.215176 Eh
Thermal correction to Enthalpy 0.216120 Eh
Thermal correction to Gibbs Free Energy 0.159084 Eh
Sum of electronic and zero-point Energies -1052.402284 Eh
Sum of electronic and thermal Energies -1052.388295 Eh
Sum of electronic and thermal Enthalpies -1052.387350 Eh
Sum of electronic and thermal Free Energies -1052.444386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9173 0.3783 1.1221 2.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2975 -84.2021 -89.6108 0.9751 5.5022 -2.9382

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