GENERAL INFO

Title: 000084180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55023
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: -938.281094735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0394 -4.0526 0.0636 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0421 -84.4618 -69.7776 9.5940 -0.0944 0.3278

JOB |

Energies

Energy Value Units
SCF Done: -938.281094840 Eh
Zero-point correction 0.169649 Eh
Thermal correction to Energy 0.180998 Eh
Thermal correction to Enthalpy 0.181942 Eh
Thermal correction to Gibbs Free Energy 0.131762 Eh
Sum of electronic and zero-point Energies -938.111446 Eh
Sum of electronic and thermal Energies -938.100097 Eh
Sum of electronic and thermal Enthalpies -938.099153 Eh
Sum of electronic and thermal Free Energies -938.149332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 4.0298 -0.2299 4.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5888 -85.1956 -69.8354 -10.6340 0.5633 1.0047

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