GENERAL INFO

Title: 000063709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 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: -1261.18352556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3725 1.9753 -0.2776 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6685 -127.7322 -115.6382 7.5207 -0.7594 1.0864

JOB |

Energies

Energy Value Units
SCF Done: -1261.18351534 Eh
Zero-point correction 0.249165 Eh
Thermal correction to Energy 0.266469 Eh
Thermal correction to Enthalpy 0.267414 Eh
Thermal correction to Gibbs Free Energy 0.203321 Eh
Sum of electronic and zero-point Energies -1260.934351 Eh
Sum of electronic and thermal Energies -1260.917046 Eh
Sum of electronic and thermal Enthalpies -1260.916102 Eh
Sum of electronic and thermal Free Energies -1260.980195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4054 1.8191 0.7615 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7632 -126.2369 -116.9554 -6.4652 -2.4125 -3.8864

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