GENERAL INFO

Title: 000039402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26324
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: -1090.72537938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7008 4.1000 1.5373 4.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9112 -92.0771 -98.9377 6.2238 -7.8972 3.4161

JOB |

Energies

Energy Value Units
SCF Done: -1090.72536931 Eh
Zero-point correction 0.208053 Eh
Thermal correction to Energy 0.223248 Eh
Thermal correction to Enthalpy 0.224192 Eh
Thermal correction to Gibbs Free Energy 0.162730 Eh
Sum of electronic and zero-point Energies -1090.517317 Eh
Sum of electronic and thermal Energies -1090.502122 Eh
Sum of electronic and thermal Enthalpies -1090.501177 Eh
Sum of electronic and thermal Free Energies -1090.562639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4693 4.2737 -1.0857 4.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9330 -89.9521 -99.2241 -3.5488 -8.7514 -2.3886

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