GENERAL INFO

Title: 000261936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168818
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: -1016.75906290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 -3.9057 0.5650 3.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1886 -89.5809 -92.6939 8.6956 -0.6785 -2.8123

JOB |

Energies

Energy Value Units
SCF Done: -1016.75904484 Eh
Zero-point correction 0.224491 Eh
Thermal correction to Energy 0.239007 Eh
Thermal correction to Enthalpy 0.239951 Eh
Thermal correction to Gibbs Free Energy 0.182044 Eh
Sum of electronic and zero-point Energies -1016.534554 Eh
Sum of electronic and thermal Energies -1016.520038 Eh
Sum of electronic and thermal Enthalpies -1016.519094 Eh
Sum of electronic and thermal Free Energies -1016.577001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4358 -3.9255 0.0386 3.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6715 -89.6322 -93.4539 -10.6225 0.4370 2.1335

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