GENERAL INFO

Title: 000018934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 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: -1106.79532953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5685 1.9254 1.6307 4.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0187 -100.6579 -96.0744 -9.6309 6.4618 -1.8135

JOB |

Energies

Energy Value Units
SCF Done: -1106.79535348 Eh
Zero-point correction 0.199388 Eh
Thermal correction to Energy 0.213298 Eh
Thermal correction to Enthalpy 0.214243 Eh
Thermal correction to Gibbs Free Energy 0.157971 Eh
Sum of electronic and zero-point Energies -1106.595965 Eh
Sum of electronic and thermal Energies -1106.582055 Eh
Sum of electronic and thermal Enthalpies -1106.581111 Eh
Sum of electronic and thermal Free Energies -1106.637382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5134 -2.0293 1.6241 4.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8122 -99.6611 -95.8286 -11.4932 -5.3359 2.4914

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