GENERAL INFO

Title: 000060427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45580
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: -1072.07579263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1028 -2.5610 -0.6440 2.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7854 -90.3373 -101.0892 9.0998 2.2364 -1.1084

JOB |

Energies

Energy Value Units
SCF Done: -1072.07580271 Eh
Zero-point correction 0.242574 Eh
Thermal correction to Energy 0.258493 Eh
Thermal correction to Enthalpy 0.259437 Eh
Thermal correction to Gibbs Free Energy 0.197753 Eh
Sum of electronic and zero-point Energies -1071.833228 Eh
Sum of electronic and thermal Energies -1071.817310 Eh
Sum of electronic and thermal Enthalpies -1071.816365 Eh
Sum of electronic and thermal Free Energies -1071.878050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0296 -2.4429 1.0775 2.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9037 -90.4584 -101.2251 -8.4592 4.0185 -0.7477

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