GENERAL INFO

Title: 000034440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 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: -938.266526844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4465 1.3960 -1.1356 3.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1618 -71.7564 -78.7404 9.2622 -5.5895 -1.0194

JOB |

Energies

Energy Value Units
SCF Done: -938.266545258 Eh
Zero-point correction 0.171759 Eh
Thermal correction to Energy 0.182954 Eh
Thermal correction to Enthalpy 0.183898 Eh
Thermal correction to Gibbs Free Energy 0.133835 Eh
Sum of electronic and zero-point Energies -938.094786 Eh
Sum of electronic and thermal Energies -938.083591 Eh
Sum of electronic and thermal Enthalpies -938.082647 Eh
Sum of electronic and thermal Free Energies -938.132710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4205 -1.4448 1.1296 3.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0663 -71.4444 -78.9758 -8.5297 6.5742 -1.2477

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