GENERAL INFO

Title: 000017681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11556
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: -1091.94315506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 -1.4635 1.8452 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7886 -93.2792 -100.5332 -6.7793 7.6462 -4.3003

JOB |

Energies

Energy Value Units
SCF Done: -1091.94316536 Eh
Zero-point correction 0.229332 Eh
Thermal correction to Energy 0.244719 Eh
Thermal correction to Enthalpy 0.245663 Eh
Thermal correction to Gibbs Free Energy 0.185720 Eh
Sum of electronic and zero-point Energies -1091.713834 Eh
Sum of electronic and thermal Energies -1091.698446 Eh
Sum of electronic and thermal Enthalpies -1091.697502 Eh
Sum of electronic and thermal Free Energies -1091.757445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3661 -1.4441 -1.8399 2.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9763 -91.6994 -100.5118 8.2715 6.9029 5.0749

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