GENERAL INFO

Title: 000019770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1148.17289944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1961 -4.2176 0.5638 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5977 -101.1817 -113.4844 -9.4355 3.6959 -0.9170

JOB |

Energies

Energy Value Units
SCF Done: -1148.17286429 Eh
Zero-point correction 0.257092 Eh
Thermal correction to Energy 0.272792 Eh
Thermal correction to Enthalpy 0.273736 Eh
Thermal correction to Gibbs Free Energy 0.214241 Eh
Sum of electronic and zero-point Energies -1147.915773 Eh
Sum of electronic and thermal Energies -1147.900073 Eh
Sum of electronic and thermal Enthalpies -1147.899129 Eh
Sum of electronic and thermal Free Energies -1147.958623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0854 3.7024 -0.2958 4.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2549 -87.0423 -113.4967 11.0988 -2.4466 -2.0507

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