GENERAL INFO

Title: 000121273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2 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: -1070.85224500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2469 -1.9910 2.0675 5.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5903 -83.9482 -101.7997 5.6733 -10.1079 3.8373

JOB |

Energies

Energy Value Units
SCF Done: -1070.85226425 Eh
Zero-point correction 0.222327 Eh
Thermal correction to Energy 0.236299 Eh
Thermal correction to Enthalpy 0.237243 Eh
Thermal correction to Gibbs Free Energy 0.178629 Eh
Sum of electronic and zero-point Energies -1070.629937 Eh
Sum of electronic and thermal Energies -1070.615966 Eh
Sum of electronic and thermal Enthalpies -1070.615021 Eh
Sum of electronic and thermal Free Energies -1070.673635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0292 2.1968 -2.2840 5.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8682 -85.5641 -97.1844 -6.3823 10.8127 4.9428

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