GENERAL INFO

Title: 000088379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56524
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: -1090.76257327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7491 -2.4706 0.2198 5.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4542 -100.3165 -95.7513 -0.0718 1.3795 -1.5362

JOB |

Energies

Energy Value Units
SCF Done: -1090.76259148 Eh
Zero-point correction 0.206808 Eh
Thermal correction to Energy 0.222125 Eh
Thermal correction to Enthalpy 0.223069 Eh
Thermal correction to Gibbs Free Energy 0.162452 Eh
Sum of electronic and zero-point Energies -1090.555784 Eh
Sum of electronic and thermal Energies -1090.540466 Eh
Sum of electronic and thermal Enthalpies -1090.539522 Eh
Sum of electronic and thermal Free Energies -1090.600139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9078 2.1222 -0.3440 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1292 -100.9394 -95.5725 -0.9173 0.5158 -0.1637

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