GENERAL INFO

Title: 000016285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1091.94594144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7840 -1.7436 1.2263 4.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4228 -93.4527 -96.3295 3.2321 12.5193 6.2915

JOB |

Energies

Energy Value Units
SCF Done: -1091.94591950 Eh
Zero-point correction 0.231751 Eh
Thermal correction to Energy 0.246934 Eh
Thermal correction to Enthalpy 0.247879 Eh
Thermal correction to Gibbs Free Energy 0.187737 Eh
Sum of electronic and zero-point Energies -1091.714169 Eh
Sum of electronic and thermal Energies -1091.698985 Eh
Sum of electronic and thermal Enthalpies -1091.698041 Eh
Sum of electronic and thermal Free Energies -1091.758182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 1.9042 1.4472 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2265 -92.7634 -96.6481 5.2533 -12.1680 -4.9148

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