GENERAL INFO

Title: 000034793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1056.01277884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6099 0.1568 0.0022 2.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8091 -98.2130 -99.1333 3.8682 0.0544 2.9036

JOB |

Energies

Energy Value Units
SCF Done: -1056.01271390 Eh
Zero-point correction 0.256031 Eh
Thermal correction to Energy 0.270927 Eh
Thermal correction to Enthalpy 0.271871 Eh
Thermal correction to Gibbs Free Energy 0.214238 Eh
Sum of electronic and zero-point Energies -1055.756683 Eh
Sum of electronic and thermal Energies -1055.741787 Eh
Sum of electronic and thermal Enthalpies -1055.740842 Eh
Sum of electronic and thermal Free Energies -1055.798475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6033 0.2127 0.1089 2.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2474 -97.2696 -98.5456 -6.2699 -1.3472 3.3058

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