GENERAL INFO

Title: 000145614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79225
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: -1168.03762861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4335 -3.5097 0.4261 10.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0029 -104.4288 -109.4359 14.3124 -1.6595 -0.6566

JOB |

Energies

Energy Value Units
SCF Done: -1168.03762852 Eh
Zero-point correction 0.242332 Eh
Thermal correction to Energy 0.258622 Eh
Thermal correction to Enthalpy 0.259567 Eh
Thermal correction to Gibbs Free Energy 0.198001 Eh
Sum of electronic and zero-point Energies -1167.795296 Eh
Sum of electronic and thermal Energies -1167.779006 Eh
Sum of electronic and thermal Enthalpies -1167.778062 Eh
Sum of electronic and thermal Free Energies -1167.839627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3125 -3.7637 -0.7736 10.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0993 -105.4923 -109.4548 -13.7438 -2.5189 0.5456

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