GENERAL INFO

Title: 000057209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1449.52223909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4942 0.8597 0.9447 7.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2305 -147.4268 -141.9980 17.8347 -11.7477 -1.1385

JOB |

Energies

Energy Value Units
SCF Done: -1449.52220560 Eh
Zero-point correction 0.264259 Eh
Thermal correction to Energy 0.283303 Eh
Thermal correction to Enthalpy 0.284247 Eh
Thermal correction to Gibbs Free Energy 0.215321 Eh
Sum of electronic and zero-point Energies -1449.257947 Eh
Sum of electronic and thermal Energies -1449.238903 Eh
Sum of electronic and thermal Enthalpies -1449.237959 Eh
Sum of electronic and thermal Free Energies -1449.306884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5583 0.2081 0.7949 7.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2396 -144.4400 -143.8090 21.6417 -2.9351 -1.5892

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