GENERAL INFO

Title: 000269522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163579
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: -1016.75759130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9918 -1.1732 0.9257 2.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3424 -93.5383 -95.4114 14.7275 -5.6601 2.3132

JOB |

Energies

Energy Value Units
SCF Done: -1016.75761920 Eh
Zero-point correction 0.224690 Eh
Thermal correction to Energy 0.239189 Eh
Thermal correction to Enthalpy 0.240133 Eh
Thermal correction to Gibbs Free Energy 0.182288 Eh
Sum of electronic and zero-point Energies -1016.532929 Eh
Sum of electronic and thermal Energies -1016.518431 Eh
Sum of electronic and thermal Enthalpies -1016.517486 Eh
Sum of electronic and thermal Free Energies -1016.575332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1914 1.1265 0.3603 2.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2523 -91.1719 -93.6851 17.6172 1.1985 -1.5797

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