GENERAL INFO

Title: 000262526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168351
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: -1016.81690367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5164 1.4045 -0.3944 2.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8955 -96.2340 -92.0452 5.7312 -0.0037 0.9918

JOB |

Energies

Energy Value Units
SCF Done: -1016.81692131 Eh
Zero-point correction 0.226683 Eh
Thermal correction to Energy 0.241423 Eh
Thermal correction to Enthalpy 0.242367 Eh
Thermal correction to Gibbs Free Energy 0.182892 Eh
Sum of electronic and zero-point Energies -1016.590238 Eh
Sum of electronic and thermal Energies -1016.575498 Eh
Sum of electronic and thermal Enthalpies -1016.574554 Eh
Sum of electronic and thermal Free Energies -1016.634029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3699 -1.5374 -0.4318 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9615 -95.3388 -92.0933 8.1297 0.5977 -0.9607

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