GENERAL INFO

Title: 000179119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1335.04998399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2117 4.1340 -3.2287 6.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6313 -115.9787 -116.7613 3.4242 11.9334 4.8771

JOB |

Energies

Energy Value Units
SCF Done: -1335.04995392 Eh
Zero-point correction 0.236623 Eh
Thermal correction to Energy 0.258347 Eh
Thermal correction to Enthalpy 0.259291 Eh
Thermal correction to Gibbs Free Energy 0.182905 Eh
Sum of electronic and zero-point Energies -1334.813331 Eh
Sum of electronic and thermal Energies -1334.791607 Eh
Sum of electronic and thermal Enthalpies -1334.790663 Eh
Sum of electronic and thermal Free Energies -1334.867049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3897 3.0076 3.0853 6.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0084 -111.0280 -120.2933 -6.5147 7.9207 -5.9535

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