GENERAL INFO

Title: 000191240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115261
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: -1052.69639214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6054 1.1329 0.4814 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1648 -81.7540 -90.4806 3.0585 -1.8977 4.8371

JOB |

Energies

Energy Value Units
SCF Done: -1052.69639673 Eh
Zero-point correction 0.203404 Eh
Thermal correction to Energy 0.217424 Eh
Thermal correction to Enthalpy 0.218368 Eh
Thermal correction to Gibbs Free Energy 0.159090 Eh
Sum of electronic and zero-point Energies -1052.492993 Eh
Sum of electronic and thermal Energies -1052.478972 Eh
Sum of electronic and thermal Enthalpies -1052.478028 Eh
Sum of electronic and thermal Free Energies -1052.537307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 1.0448 0.5287 2.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7082 -85.1280 -88.1327 3.4184 -3.3132 6.8378

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