GENERAL INFO

Title: 000053914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35056
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: -1072.05612380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 -0.3691 3.0583 3.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4719 -93.3112 -103.4509 4.3721 7.9924 -0.2384

JOB |

Energies

Energy Value Units
SCF Done: -1072.05610727 Eh
Zero-point correction 0.241080 Eh
Thermal correction to Energy 0.256147 Eh
Thermal correction to Enthalpy 0.257091 Eh
Thermal correction to Gibbs Free Energy 0.198760 Eh
Sum of electronic and zero-point Energies -1071.815027 Eh
Sum of electronic and thermal Energies -1071.799960 Eh
Sum of electronic and thermal Enthalpies -1071.799016 Eh
Sum of electronic and thermal Free Energies -1071.857348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0864 0.4605 -3.0455 3.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8082 -92.8237 -103.5259 -7.6337 6.4964 2.6989

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