GENERAL INFO

Title: 000053920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1072.07186475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8482 -0.1692 -1.6121 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0997 -96.9167 -98.5427 -6.4383 -4.0412 2.0334

JOB |

Energies

Energy Value Units
SCF Done: -1072.07188661 Eh
Zero-point correction 0.242115 Eh
Thermal correction to Energy 0.258104 Eh
Thermal correction to Enthalpy 0.259048 Eh
Thermal correction to Gibbs Free Energy 0.197050 Eh
Sum of electronic and zero-point Energies -1071.829772 Eh
Sum of electronic and thermal Energies -1071.813783 Eh
Sum of electronic and thermal Enthalpies -1071.812839 Eh
Sum of electronic and thermal Free Energies -1071.874837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9060 0.7628 1.3948 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5718 -94.4830 -100.2737 8.8004 0.7351 0.1666

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