GENERAL INFO

Title: 000057842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35697
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: -1147.23074100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7600 -1.2782 -2.9202 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3088 -100.7117 -100.4734 4.0673 -1.1445 2.0405

JOB |

Energies

Energy Value Units
SCF Done: -1147.23074931 Eh
Zero-point correction 0.247316 Eh
Thermal correction to Energy 0.264159 Eh
Thermal correction to Enthalpy 0.265104 Eh
Thermal correction to Gibbs Free Energy 0.201957 Eh
Sum of electronic and zero-point Energies -1146.983433 Eh
Sum of electronic and thermal Energies -1146.966590 Eh
Sum of electronic and thermal Enthalpies -1146.965646 Eh
Sum of electronic and thermal Free Energies -1147.028793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0030 1.3337 2.8203 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9448 -98.6379 -101.0108 -6.0963 0.6468 1.6161

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