GENERAL INFO

Title: 000044609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 1 N 2 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: -1147.23621534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3218 1.1726 0.1770 3.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2764 -95.8894 -103.5476 -9.3391 0.9731 4.8645

JOB |

Energies

Energy Value Units
SCF Done: -1147.23621000 Eh
Zero-point correction 0.247189 Eh
Thermal correction to Energy 0.264051 Eh
Thermal correction to Enthalpy 0.264995 Eh
Thermal correction to Gibbs Free Energy 0.200309 Eh
Sum of electronic and zero-point Energies -1146.989021 Eh
Sum of electronic and thermal Energies -1146.972159 Eh
Sum of electronic and thermal Enthalpies -1146.971215 Eh
Sum of electronic and thermal Free Energies -1147.035901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2870 -0.9634 0.8385 3.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4535 -94.4889 -104.4560 7.8659 -5.4515 -0.8757

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