GENERAL INFO

Title: 000295208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1283.41404957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2196 1.1005 -1.5578 1.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3231 -129.5491 -120.2223 -7.4656 11.6390 3.7576

JOB |

Energies

Energy Value Units
SCF Done: -1283.41405449 Eh
Zero-point correction 0.281215 Eh
Thermal correction to Energy 0.300322 Eh
Thermal correction to Enthalpy 0.301266 Eh
Thermal correction to Gibbs Free Energy 0.231605 Eh
Sum of electronic and zero-point Energies -1283.132840 Eh
Sum of electronic and thermal Energies -1283.113732 Eh
Sum of electronic and thermal Enthalpies -1283.112788 Eh
Sum of electronic and thermal Free Energies -1283.182449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0565 1.6548 -0.9712 1.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1370 -118.2196 -128.3512 10.7526 -7.1615 3.2400

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