GENERAL INFO

Title: 000289571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO3
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: -1165.90351974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3109 -2.1010 0.7935 2.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4055 -100.8040 -108.4013 -0.1673 -8.9495 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -1165.90351088 Eh
Zero-point correction 0.212799 Eh
Thermal correction to Energy 0.228891 Eh
Thermal correction to Enthalpy 0.229835 Eh
Thermal correction to Gibbs Free Energy 0.166168 Eh
Sum of electronic and zero-point Energies -1165.690712 Eh
Sum of electronic and thermal Energies -1165.674620 Eh
Sum of electronic and thermal Enthalpies -1165.673675 Eh
Sum of electronic and thermal Free Energies -1165.737343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2385 2.2792 -0.1861 2.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7898 -100.5612 -107.3935 -2.7537 9.5299 1.3367

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