GENERAL INFO

Title: 000155475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 N 1 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: -1239.57057220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9238 1.9384 1.4831 3.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6624 -102.9485 -107.8565 -4.6038 -3.3147 8.6556

JOB |

Energies

Energy Value Units
SCF Done: -1239.57055174 Eh
Zero-point correction 0.179453 Eh
Thermal correction to Energy 0.193936 Eh
Thermal correction to Enthalpy 0.194880 Eh
Thermal correction to Gibbs Free Energy 0.136540 Eh
Sum of electronic and zero-point Energies -1239.391099 Eh
Sum of electronic and thermal Energies -1239.376616 Eh
Sum of electronic and thermal Enthalpies -1239.375672 Eh
Sum of electronic and thermal Free Energies -1239.434012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8923 2.4651 -0.0076 3.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3188 -96.1556 -114.4000 -6.4715 0.0710 -0.0650

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