GENERAL INFO

Title: 000280591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O2
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: -1336.34017928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6262 1.4559 0.2867 4.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5633 -125.4219 -129.9198 1.3117 10.1769 6.7017

JOB |

Energies

Energy Value Units
SCF Done: -1336.34013782 Eh
Zero-point correction 0.255129 Eh
Thermal correction to Energy 0.273426 Eh
Thermal correction to Enthalpy 0.274370 Eh
Thermal correction to Gibbs Free Energy 0.206747 Eh
Sum of electronic and zero-point Energies -1336.085009 Eh
Sum of electronic and thermal Energies -1336.066712 Eh
Sum of electronic and thermal Enthalpies -1336.065767 Eh
Sum of electronic and thermal Free Energies -1336.133390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6893 1.0520 -0.7104 4.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4628 -125.8951 -127.4228 -1.3552 11.8958 -6.2920

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