GENERAL INFO

Title: 000124987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 O 1
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: -913.771568278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0755 -4.5211 1.6850 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9313 -78.8260 -72.8724 -4.3776 0.6541 5.1343

JOB |

Energies

Energy Value Units
SCF Done: -913.771554766 Eh
Zero-point correction 0.105330 Eh
Thermal correction to Energy 0.115472 Eh
Thermal correction to Enthalpy 0.116416 Eh
Thermal correction to Gibbs Free Energy 0.068509 Eh
Sum of electronic and zero-point Energies -913.666225 Eh
Sum of electronic and thermal Energies -913.656083 Eh
Sum of electronic and thermal Enthalpies -913.655138 Eh
Sum of electronic and thermal Free Energies -913.703046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7131 -5.2037 -0.0074 5.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8104 -79.4253 -70.2521 10.2447 0.0087 -0.0045

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