GENERAL INFO

Title: 000278021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.13608437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8370 2.5025 0.8756 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0804 -114.2506 -122.8207 22.5528 8.2132 2.7740

JOB |

Energies

Energy Value Units
SCF Done: -1244.13611471 Eh
Zero-point correction 0.252336 Eh
Thermal correction to Energy 0.270015 Eh
Thermal correction to Enthalpy 0.270959 Eh
Thermal correction to Gibbs Free Energy 0.204493 Eh
Sum of electronic and zero-point Energies -1243.883779 Eh
Sum of electronic and thermal Energies -1243.866100 Eh
Sum of electronic and thermal Enthalpies -1243.865156 Eh
Sum of electronic and thermal Free Energies -1243.931622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7340 -2.7191 0.0358 3.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8819 -112.6698 -123.5800 -24.7762 0.0286 0.0275

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