GENERAL INFO

Title: 000264646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO
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: -938.307748002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 0.2231 -1.4910 1.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1352 -80.3956 -79.7215 0.1770 3.0291 -0.8455

JOB |

Energies

Energy Value Units
SCF Done: -938.307732334 Eh
Zero-point correction 0.171639 Eh
Thermal correction to Energy 0.183040 Eh
Thermal correction to Enthalpy 0.183985 Eh
Thermal correction to Gibbs Free Energy 0.132853 Eh
Sum of electronic and zero-point Energies -938.136093 Eh
Sum of electronic and thermal Energies -938.124692 Eh
Sum of electronic and thermal Enthalpies -938.123748 Eh
Sum of electronic and thermal Free Energies -938.174880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1890 -1.3027 0.7603 1.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6171 -78.9612 -80.5330 4.2966 0.6628 0.0456

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