GENERAL INFO

Title: 000100413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 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: -1050.31104375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 -3.4994 0.9289 3.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0824 -73.8831 -94.8056 -3.7350 -2.8382 -3.3838

JOB |

Energies

Energy Value Units
SCF Done: -1050.31109111 Eh
Zero-point correction 0.159456 Eh
Thermal correction to Energy 0.171542 Eh
Thermal correction to Enthalpy 0.172487 Eh
Thermal correction to Gibbs Free Energy 0.119607 Eh
Sum of electronic and zero-point Energies -1050.151635 Eh
Sum of electronic and thermal Energies -1050.139549 Eh
Sum of electronic and thermal Enthalpies -1050.138604 Eh
Sum of electronic and thermal Free Energies -1050.191484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7274 -3.3132 -0.9583 3.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6368 -73.3522 -94.8564 4.4060 -2.0996 3.9472

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