GENERAL INFO

Title: 000101032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 4
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: -1201.70678550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5072 3.4475 1.9636 5.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1974 -103.7387 -98.2569 18.8129 -7.9191 0.4942

JOB |

Energies

Energy Value Units
SCF Done: -1201.70681522 Eh
Zero-point correction 0.187597 Eh
Thermal correction to Energy 0.202213 Eh
Thermal correction to Enthalpy 0.203157 Eh
Thermal correction to Gibbs Free Energy 0.143568 Eh
Sum of electronic and zero-point Energies -1201.519219 Eh
Sum of electronic and thermal Energies -1201.504603 Eh
Sum of electronic and thermal Enthalpies -1201.503658 Eh
Sum of electronic and thermal Free Energies -1201.563247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6125 3.1843 2.2025 5.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7933 -102.3722 -97.6823 20.7312 -6.0504 -0.6963

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