GENERAL INFO

Title: 000203071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 1 O 2
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: -1283.41074491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1678 1.3697 -3.9484 5.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3335 -127.2612 -117.7826 14.5828 5.0605 -2.4328

JOB |

Energies

Energy Value Units
SCF Done: -1283.41075060 Eh
Zero-point correction 0.281139 Eh
Thermal correction to Energy 0.300251 Eh
Thermal correction to Enthalpy 0.301195 Eh
Thermal correction to Gibbs Free Energy 0.231281 Eh
Sum of electronic and zero-point Energies -1283.129612 Eh
Sum of electronic and thermal Energies -1283.110499 Eh
Sum of electronic and thermal Enthalpies -1283.109555 Eh
Sum of electronic and thermal Free Energies -1283.179469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3679 1.6355 -3.6712 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2375 -124.0624 -119.1277 13.1743 8.1884 -3.6067

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