GENERAL INFO

Title: 000184054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 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: -1411.45076830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2018 3.5888 0.9201 4.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0397 -136.9715 -124.0468 -16.3358 4.2369 -8.4091

JOB |

Energies

Energy Value Units
SCF Done: -1411.45076286 Eh
Zero-point correction 0.258666 Eh
Thermal correction to Energy 0.277408 Eh
Thermal correction to Enthalpy 0.278352 Eh
Thermal correction to Gibbs Free Energy 0.210540 Eh
Sum of electronic and zero-point Energies -1411.192097 Eh
Sum of electronic and thermal Energies -1411.173355 Eh
Sum of electronic and thermal Enthalpies -1411.172411 Eh
Sum of electronic and thermal Free Energies -1411.240223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7943 -4.5107 0.6406 4.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4066 -148.5259 -122.3372 -11.8726 -7.3129 5.9056

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