GENERAL INFO

Title: 000221805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.96383578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4320 -4.5047 -0.4154 5.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5646 -96.2562 -98.1758 -8.8529 0.3962 -0.3095

JOB |

Energies

Energy Value Units
SCF Done: -1091.96380024 Eh
Zero-point correction 0.229707 Eh
Thermal correction to Energy 0.245611 Eh
Thermal correction to Enthalpy 0.246556 Eh
Thermal correction to Gibbs Free Energy 0.185132 Eh
Sum of electronic and zero-point Energies -1091.734093 Eh
Sum of electronic and thermal Energies -1091.718189 Eh
Sum of electronic and thermal Enthalpies -1091.717245 Eh
Sum of electronic and thermal Free Energies -1091.778668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8767 4.2446 0.3014 5.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5088 -93.0263 -98.2034 8.7771 0.6495 0.0815

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