GENERAL INFO

Title: 000074474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1090.74495371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2914 -2.1171 -0.9268 5.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0698 -93.4076 -95.1373 2.4257 0.6923 1.9141

JOB |

Energies

Energy Value Units
SCF Done: -1090.74491632 Eh
Zero-point correction 0.210230 Eh
Thermal correction to Energy 0.224088 Eh
Thermal correction to Enthalpy 0.225033 Eh
Thermal correction to Gibbs Free Energy 0.166572 Eh
Sum of electronic and zero-point Energies -1090.534686 Eh
Sum of electronic and thermal Energies -1090.520828 Eh
Sum of electronic and thermal Enthalpies -1090.519884 Eh
Sum of electronic and thermal Free Energies -1090.578345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1957 -2.5119 0.1673 5.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1787 -91.8312 -96.3266 3.5515 -0.3275 0.5488

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