GENERAL INFO

Title: 000064886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 1 O 2
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: -1168.01722395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7148 -3.4880 4.2004 6.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1197 -106.2331 -113.6167 9.1843 -3.0598 8.8810

JOB |

Energies

Energy Value Units
SCF Done: -1168.01725159 Eh
Zero-point correction 0.239029 Eh
Thermal correction to Energy 0.256841 Eh
Thermal correction to Enthalpy 0.257785 Eh
Thermal correction to Gibbs Free Energy 0.190850 Eh
Sum of electronic and zero-point Energies -1167.778223 Eh
Sum of electronic and thermal Energies -1167.760411 Eh
Sum of electronic and thermal Enthalpies -1167.759466 Eh
Sum of electronic and thermal Free Energies -1167.826402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5515 3.6848 -4.1741 6.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0832 -104.4555 -114.8357 -8.6815 4.9980 9.0960

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