GENERAL INFO

Title: 000187647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1107.98368693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2122 1.6805 1.6120 2.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0399 -91.6535 -98.0548 -8.4888 -11.6645 4.4628

JOB |

Energies

Energy Value Units
SCF Done: -1107.98366223 Eh
Zero-point correction 0.218927 Eh
Thermal correction to Energy 0.234972 Eh
Thermal correction to Enthalpy 0.235916 Eh
Thermal correction to Gibbs Free Energy 0.173357 Eh
Sum of electronic and zero-point Energies -1107.764735 Eh
Sum of electronic and thermal Energies -1107.748690 Eh
Sum of electronic and thermal Enthalpies -1107.747746 Eh
Sum of electronic and thermal Free Energies -1107.810305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1098 -1.8624 -1.4096 2.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0660 -90.3590 -98.8011 9.2665 10.6512 4.0249

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