GENERAL INFO

Title: 000067016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 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: -1069.65901650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5865 -1.3174 -1.6534 2.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6190 -91.0138 -106.6390 1.2450 -0.1303 2.0639

JOB |

Energies

Energy Value Units
SCF Done: -1069.65904618 Eh
Zero-point correction 0.196354 Eh
Thermal correction to Energy 0.210523 Eh
Thermal correction to Enthalpy 0.211467 Eh
Thermal correction to Gibbs Free Energy 0.155006 Eh
Sum of electronic and zero-point Energies -1069.462692 Eh
Sum of electronic and thermal Energies -1069.448523 Eh
Sum of electronic and thermal Enthalpies -1069.447579 Eh
Sum of electronic and thermal Free Energies -1069.504040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5751 -0.6670 -2.0146 2.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7969 -94.1920 -103.3807 0.6513 0.5490 7.0003

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