GENERAL INFO

Title: 000003821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1685
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: -1094.06750852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0781 4.1568 -1.0725 4.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3528 -105.2939 -97.8798 3.6333 -2.4012 1.1756

JOB |

Energies

Energy Value Units
SCF Done: -1094.06747666 Eh
Zero-point correction 0.261338 Eh
Thermal correction to Energy 0.276550 Eh
Thermal correction to Enthalpy 0.277495 Eh
Thermal correction to Gibbs Free Energy 0.219642 Eh
Sum of electronic and zero-point Energies -1093.806138 Eh
Sum of electronic and thermal Energies -1093.790926 Eh
Sum of electronic and thermal Enthalpies -1093.789982 Eh
Sum of electronic and thermal Free Energies -1093.847835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0408 -4.1346 -1.1901 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9406 -103.5820 -98.9086 -3.9806 0.1403 -2.3171

Report data Creative Commons License
This HTML file Creative Commons License