GENERAL INFO

Title: 000083772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 O 2
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: -990.135451538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5444 -1.1669 0.0024 9.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2444 -73.5314 -78.2076 -0.4412 -0.0001 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -990.135467392 Eh
Zero-point correction 0.134236 Eh
Thermal correction to Energy 0.144747 Eh
Thermal correction to Enthalpy 0.145691 Eh
Thermal correction to Gibbs Free Energy 0.098118 Eh
Sum of electronic and zero-point Energies -990.001232 Eh
Sum of electronic and thermal Energies -989.990721 Eh
Sum of electronic and thermal Enthalpies -989.989776 Eh
Sum of electronic and thermal Free Energies -990.037349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1628 -2.9145 -0.0011 9.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2719 -74.8023 -78.2067 1.6700 0.0008 0.0000

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