GENERAL INFO

Title: 000270507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO2
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: -1282.14900532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2481 4.3439 -2.1942 5.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4317 -116.3801 -127.4890 23.5787 -10.8572 0.1889

JOB |

Energies

Energy Value Units
SCF Done: -1282.14903079 Eh
Zero-point correction 0.257919 Eh
Thermal correction to Energy 0.276426 Eh
Thermal correction to Enthalpy 0.277370 Eh
Thermal correction to Gibbs Free Energy 0.207853 Eh
Sum of electronic and zero-point Energies -1281.891112 Eh
Sum of electronic and thermal Energies -1281.872605 Eh
Sum of electronic and thermal Enthalpies -1281.871660 Eh
Sum of electronic and thermal Free Energies -1281.941178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4086 4.3044 2.0996 5.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0869 -114.0245 -127.4004 -20.4612 -9.0561 0.2171

Report data Creative Commons License
This HTML file Creative Commons License