GENERAL INFO

Title: 000099808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1091.95242833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5484 2.1395 -0.7801 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7122 -97.5797 -97.2600 -1.5597 2.4132 -5.5287

JOB |

Energies

Energy Value Units
SCF Done: -1091.95238313 Eh
Zero-point correction 0.230832 Eh
Thermal correction to Energy 0.246386 Eh
Thermal correction to Enthalpy 0.247330 Eh
Thermal correction to Gibbs Free Energy 0.186113 Eh
Sum of electronic and zero-point Energies -1091.721551 Eh
Sum of electronic and thermal Energies -1091.705998 Eh
Sum of electronic and thermal Enthalpies -1091.705053 Eh
Sum of electronic and thermal Free Energies -1091.766270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1039 1.4240 2.0830 2.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6887 -94.3610 -99.1375 -4.4595 0.9306 3.3361

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