GENERAL INFO

Title: 000183612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1163.45755704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2707 0.9677 -3.1237 3.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7861 -114.5354 -93.2946 -10.2638 5.2434 -1.0145

JOB |

Energies

Energy Value Units
SCF Done: -1163.45755730 Eh
Zero-point correction 0.167186 Eh
Thermal correction to Energy 0.180916 Eh
Thermal correction to Enthalpy 0.181860 Eh
Thermal correction to Gibbs Free Energy 0.124947 Eh
Sum of electronic and zero-point Energies -1163.290372 Eh
Sum of electronic and thermal Energies -1163.276641 Eh
Sum of electronic and thermal Enthalpies -1163.275697 Eh
Sum of electronic and thermal Free Energies -1163.332610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0492 -2.2130 2.4225 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6367 -98.6289 -108.2852 2.3937 11.7631 -9.4273

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