GENERAL INFO

Title: 000236742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136158
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: -1165.92109216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5560 0.6655 0.1571 3.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2210 -97.0458 -101.4137 -0.6989 -0.1546 0.1082

JOB |

Energies

Energy Value Units
SCF Done: -1165.92110264 Eh
Zero-point correction 0.212922 Eh
Thermal correction to Energy 0.228761 Eh
Thermal correction to Enthalpy 0.229706 Eh
Thermal correction to Gibbs Free Energy 0.167082 Eh
Sum of electronic and zero-point Energies -1165.708181 Eh
Sum of electronic and thermal Energies -1165.692341 Eh
Sum of electronic and thermal Enthalpies -1165.691397 Eh
Sum of electronic and thermal Free Energies -1165.754021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6140 0.2267 0.0005 3.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8952 -96.6006 -101.3912 0.1610 -0.0069 -0.0848

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