GENERAL INFO

Title: 000195390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 7 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: -1346.13441954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6188 3.5175 1.1988 5.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9893 -114.9278 -123.7925 27.4369 2.1373 5.1818

JOB |

Energies

Energy Value Units
SCF Done: -1346.13440474 Eh
Zero-point correction 0.282063 Eh
Thermal correction to Energy 0.301278 Eh
Thermal correction to Enthalpy 0.302222 Eh
Thermal correction to Gibbs Free Energy 0.232379 Eh
Sum of electronic and zero-point Energies -1345.852342 Eh
Sum of electronic and thermal Energies -1345.833127 Eh
Sum of electronic and thermal Enthalpies -1345.832183 Eh
Sum of electronic and thermal Free Energies -1345.902025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6159 -3.7182 0.0202 5.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9795 -114.2858 -126.2094 -27.5712 5.1650 0.9761

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