GENERAL INFO

Title: 000016561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12334
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: -1091.95871403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7804 -0.5946 0.5341 2.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3822 -96.0301 -97.8731 8.2661 -3.5389 -1.6391

JOB |

Energies

Energy Value Units
SCF Done: -1091.95870335 Eh
Zero-point correction 0.230389 Eh
Thermal correction to Energy 0.246046 Eh
Thermal correction to Enthalpy 0.246990 Eh
Thermal correction to Gibbs Free Energy 0.185619 Eh
Sum of electronic and zero-point Energies -1091.728314 Eh
Sum of electronic and thermal Energies -1091.712657 Eh
Sum of electronic and thermal Enthalpies -1091.711713 Eh
Sum of electronic and thermal Free Energies -1091.773084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7398 -0.8220 0.4314 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5165 -94.9284 -98.1148 8.2669 -3.3876 -1.5456

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