GENERAL INFO

Title: 000045864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31591
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: -1056.01235456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6173 -2.4283 0.1652 5.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7964 -86.7913 -97.4776 2.6481 0.3356 -0.3290

JOB |

Energies

Energy Value Units
SCF Done: -1056.01238587 Eh
Zero-point correction 0.255305 Eh
Thermal correction to Energy 0.270120 Eh
Thermal correction to Enthalpy 0.271064 Eh
Thermal correction to Gibbs Free Energy 0.214010 Eh
Sum of electronic and zero-point Energies -1055.757081 Eh
Sum of electronic and thermal Energies -1055.742266 Eh
Sum of electronic and thermal Enthalpies -1055.741322 Eh
Sum of electronic and thermal Free Energies -1055.798376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6995 2.2642 0.1666 5.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9174 -86.5084 -97.4800 1.2814 -0.2232 0.4977

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