GENERAL INFO

Title: 000001884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -1124.27391319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 -5.6464 0.0027 5.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8435 -95.1551 -94.2660 16.1618 -0.0048 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1124.27393040 Eh
Zero-point correction 0.141488 Eh
Thermal correction to Energy 0.153699 Eh
Thermal correction to Enthalpy 0.154643 Eh
Thermal correction to Gibbs Free Energy 0.102268 Eh
Sum of electronic and zero-point Energies -1124.132442 Eh
Sum of electronic and thermal Energies -1124.120231 Eh
Sum of electronic and thermal Enthalpies -1124.119287 Eh
Sum of electronic and thermal Free Energies -1124.171662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1774 -5.6551 0.0027 5.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0331 -93.9489 -94.2666 17.7585 -0.0060 0.0044

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