GENERAL INFO

Title: 000232373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O2
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: -1107.95615782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2489 2.1030 -1.1977 3.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2465 -92.1711 -99.3235 -10.1252 -4.7113 -2.3215

JOB |

Energies

Energy Value Units
SCF Done: -1107.95612528 Eh
Zero-point correction 0.218381 Eh
Thermal correction to Energy 0.234061 Eh
Thermal correction to Enthalpy 0.235005 Eh
Thermal correction to Gibbs Free Energy 0.173387 Eh
Sum of electronic and zero-point Energies -1107.737744 Eh
Sum of electronic and thermal Energies -1107.722064 Eh
Sum of electronic and thermal Enthalpies -1107.721120 Eh
Sum of electronic and thermal Free Energies -1107.782738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3053 -1.9518 -1.3383 3.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4650 -90.3754 -99.1781 -9.7251 4.6691 2.4649

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