GENERAL INFO

Title: 000027023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1145.77271668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 -1.2300 -2.0062 2.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7234 -99.7795 -110.2078 1.4448 -0.8480 -1.8577

JOB |

Energies

Energy Value Units
SCF Done: -1145.77271229 Eh
Zero-point correction 0.210743 Eh
Thermal correction to Energy 0.225662 Eh
Thermal correction to Enthalpy 0.226606 Eh
Thermal correction to Gibbs Free Energy 0.165542 Eh
Sum of electronic and zero-point Energies -1145.561969 Eh
Sum of electronic and thermal Energies -1145.547051 Eh
Sum of electronic and thermal Enthalpies -1145.546107 Eh
Sum of electronic and thermal Free Energies -1145.607170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 -1.2897 1.9686 2.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8316 -99.9707 -110.1648 -1.7610 0.0978 2.3346

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