GENERAL INFO

Title: 000146635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 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: -1223.32837321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4637 5.0742 2.8416 6.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0667 -104.2186 -114.7496 3.3315 5.0483 -4.3818

JOB |

Energies

Energy Value Units
SCF Done: -1223.32838263 Eh
Zero-point correction 0.262050 Eh
Thermal correction to Energy 0.278223 Eh
Thermal correction to Enthalpy 0.279167 Eh
Thermal correction to Gibbs Free Energy 0.218073 Eh
Sum of electronic and zero-point Energies -1223.066333 Eh
Sum of electronic and thermal Energies -1223.050160 Eh
Sum of electronic and thermal Enthalpies -1223.049216 Eh
Sum of electronic and thermal Free Energies -1223.110310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2670 5.1634 -2.9126 6.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8007 -104.8554 -114.6742 -4.3574 5.7149 4.6746

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