GENERAL INFO

Title: 000187655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111377
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: -1147.23174931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5314 3.8066 1.8200 4.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6778 -102.0647 -100.6548 6.6697 -7.7693 7.9431

JOB |

Energies

Energy Value Units
SCF Done: -1147.23173783 Eh
Zero-point correction 0.246991 Eh
Thermal correction to Energy 0.264174 Eh
Thermal correction to Enthalpy 0.265119 Eh
Thermal correction to Gibbs Free Energy 0.199422 Eh
Sum of electronic and zero-point Energies -1146.984747 Eh
Sum of electronic and thermal Energies -1146.967563 Eh
Sum of electronic and thermal Enthalpies -1146.966619 Eh
Sum of electronic and thermal Free Energies -1147.032316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6222 3.8167 1.6635 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2461 -101.5888 -101.1938 7.7734 -7.3706 8.0778

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