GENERAL INFO

Title: 000114888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3 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: -1428.68719394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2536 -1.1880 2.3009 2.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3395 -132.1296 -138.5430 14.4414 -6.0592 2.1168

JOB |

Energies

Energy Value Units
SCF Done: -1428.68717220 Eh
Zero-point correction 0.268913 Eh
Thermal correction to Energy 0.289067 Eh
Thermal correction to Enthalpy 0.290012 Eh
Thermal correction to Gibbs Free Energy 0.218455 Eh
Sum of electronic and zero-point Energies -1428.418259 Eh
Sum of electronic and thermal Energies -1428.398105 Eh
Sum of electronic and thermal Enthalpies -1428.397161 Eh
Sum of electronic and thermal Free Energies -1428.468717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2722 -1.5652 2.0508 2.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7920 -133.3369 -137.6880 15.0593 -3.2568 3.0166

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