GENERAL INFO

Title: 000155366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 O 3
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: -1356.17626018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1286 -2.4962 0.3754 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4420 -123.5966 -126.8769 -3.7655 1.6197 0.8472

JOB |

Energies

Energy Value Units
SCF Done: -1356.17623210 Eh
Zero-point correction 0.241507 Eh
Thermal correction to Energy 0.259640 Eh
Thermal correction to Enthalpy 0.260585 Eh
Thermal correction to Gibbs Free Energy 0.192660 Eh
Sum of electronic and zero-point Energies -1355.934725 Eh
Sum of electronic and thermal Energies -1355.916592 Eh
Sum of electronic and thermal Enthalpies -1355.915648 Eh
Sum of electronic and thermal Free Energies -1355.983572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1481 2.4940 -0.2624 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1867 -123.3649 -126.6981 4.7836 -1.5241 0.9242

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