GENERAL INFO

Title: 000104711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 3 O 1
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: -1124.95475848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5125 0.9153 -2.6206 3.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5100 -99.1356 -109.5703 -2.7557 -6.3788 -1.0352

JOB |

Energies

Energy Value Units
SCF Done: -1124.95479006 Eh
Zero-point correction 0.212743 Eh
Thermal correction to Energy 0.228798 Eh
Thermal correction to Enthalpy 0.229743 Eh
Thermal correction to Gibbs Free Energy 0.168120 Eh
Sum of electronic and zero-point Energies -1124.742047 Eh
Sum of electronic and thermal Energies -1124.725992 Eh
Sum of electronic and thermal Enthalpies -1124.725047 Eh
Sum of electronic and thermal Free Energies -1124.786670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5346 -0.0089 -2.7553 3.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4704 -101.1579 -107.8990 -3.6632 4.4392 4.6583

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