GENERAL INFO

Title: 000118575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93025
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: -1283.39974298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0778 -0.6469 3.0753 3.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4339 -123.4051 -124.6061 -4.0650 -0.4876 -6.7273

JOB |

Energies

Energy Value Units
SCF Done: -1283.39973126 Eh
Zero-point correction 0.282502 Eh
Thermal correction to Energy 0.301360 Eh
Thermal correction to Enthalpy 0.302304 Eh
Thermal correction to Gibbs Free Energy 0.232001 Eh
Sum of electronic and zero-point Energies -1283.117229 Eh
Sum of electronic and thermal Energies -1283.098372 Eh
Sum of electronic and thermal Enthalpies -1283.097428 Eh
Sum of electronic and thermal Free Energies -1283.167731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1323 -1.0915 -2.9073 3.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7859 -121.0674 -126.6000 4.5481 -0.7655 6.7025

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