GENERAL INFO

Title: 000004931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 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: -1016.78479316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2621 1.1406 0.0225 6.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5454 -90.6050 -83.3532 -8.4655 -0.0019 -0.1361

JOB |

Energies

Energy Value Units
SCF Done: -1016.78476821 Eh
Zero-point correction 0.225583 Eh
Thermal correction to Energy 0.240251 Eh
Thermal correction to Enthalpy 0.241196 Eh
Thermal correction to Gibbs Free Energy 0.179591 Eh
Sum of electronic and zero-point Energies -1016.559185 Eh
Sum of electronic and thermal Energies -1016.544517 Eh
Sum of electronic and thermal Enthalpies -1016.543573 Eh
Sum of electronic and thermal Free Energies -1016.605177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2548 -1.1783 -0.0156 6.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1898 -86.9761 -83.3541 1.3795 -0.0441 0.1216

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