GENERAL INFO

Title: 000199012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1094.08457936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2328 -2.3728 1.7052 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5305 -110.2984 -100.1139 -16.1686 -9.3007 -0.9693

JOB |

Energies

Energy Value Units
SCF Done: -1094.08455808 Eh
Zero-point correction 0.260225 Eh
Thermal correction to Energy 0.275755 Eh
Thermal correction to Enthalpy 0.276699 Eh
Thermal correction to Gibbs Free Energy 0.216763 Eh
Sum of electronic and zero-point Energies -1093.824333 Eh
Sum of electronic and thermal Energies -1093.808803 Eh
Sum of electronic and thermal Enthalpies -1093.807859 Eh
Sum of electronic and thermal Free Energies -1093.867795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1881 0.8167 2.8088 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3350 -103.7147 -103.3389 -17.9750 -3.8280 -5.7541

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