GENERAL INFO

Title: 000265467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.81686164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0829 1.5630 -0.5093 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1318 -95.0624 -92.0336 5.8084 -0.1683 1.4559

JOB |

Energies

Energy Value Units
SCF Done: -1016.81683724 Eh
Zero-point correction 0.225998 Eh
Thermal correction to Energy 0.240401 Eh
Thermal correction to Enthalpy 0.241345 Eh
Thermal correction to Gibbs Free Energy 0.181114 Eh
Sum of electronic and zero-point Energies -1016.590840 Eh
Sum of electronic and thermal Energies -1016.576436 Eh
Sum of electronic and thermal Enthalpies -1016.575492 Eh
Sum of electronic and thermal Free Energies -1016.635723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8876 1.6813 -0.5119 1.9689

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8737 -93.9971 -92.0327 8.3291 -0.7967 1.3376

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