GENERAL INFO

Title: 000034615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1 O 3
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: -1434.61815070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0824 0.9454 -1.6704 2.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3510 -141.2380 -141.4640 -0.8073 -4.1715 -0.9945

JOB |

Energies

Energy Value Units
SCF Done: -1434.61815859 Eh
Zero-point correction 0.296158 Eh
Thermal correction to Energy 0.317236 Eh
Thermal correction to Enthalpy 0.318180 Eh
Thermal correction to Gibbs Free Energy 0.244602 Eh
Sum of electronic and zero-point Energies -1434.322000 Eh
Sum of electronic and thermal Energies -1434.300922 Eh
Sum of electronic and thermal Enthalpies -1434.299978 Eh
Sum of electronic and thermal Free Energies -1434.373556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5475 -1.9663 -1.3268 2.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9869 -138.6786 -142.1145 5.8075 4.6603 1.9236

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