GENERAL INFO

Title: 000159901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96367
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: -1147.21903751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3478 -0.7499 0.1135 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2358 -104.8913 -99.8671 6.4970 -0.0480 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -1147.21898887 Eh
Zero-point correction 0.245710 Eh
Thermal correction to Energy 0.263021 Eh
Thermal correction to Enthalpy 0.263965 Eh
Thermal correction to Gibbs Free Energy 0.198841 Eh
Sum of electronic and zero-point Energies -1146.973278 Eh
Sum of electronic and thermal Energies -1146.955968 Eh
Sum of electronic and thermal Enthalpies -1146.955024 Eh
Sum of electronic and thermal Free Energies -1147.020148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4570 0.0446 0.2201 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5338 -108.2144 -100.0111 4.7427 -0.3831 -1.8586

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