GENERAL INFO

Title: 000030888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20533
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: -1090.69145764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7611 -3.8897 0.0500 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2020 -91.8572 -96.6438 2.8651 1.4523 -5.5375

JOB |

Energies

Energy Value Units
SCF Done: -1090.69145507 Eh
Zero-point correction 0.207967 Eh
Thermal correction to Energy 0.222297 Eh
Thermal correction to Enthalpy 0.223241 Eh
Thermal correction to Gibbs Free Energy 0.165307 Eh
Sum of electronic and zero-point Energies -1090.483489 Eh
Sum of electronic and thermal Energies -1090.469158 Eh
Sum of electronic and thermal Enthalpies -1090.468214 Eh
Sum of electronic and thermal Free Energies -1090.526148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4849 3.9340 0.0125 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0080 -91.4608 -96.8138 -4.7055 -1.0460 -5.4056

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