GENERAL INFO

Title: 000233799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
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: -1090.49340813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7656 0.4987 -0.3359 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4004 -100.5464 -103.9986 9.5234 -5.3451 -3.2724

JOB |

Energies

Energy Value Units
SCF Done: -1090.49341751 Eh
Zero-point correction 0.193446 Eh
Thermal correction to Energy 0.206898 Eh
Thermal correction to Enthalpy 0.207842 Eh
Thermal correction to Gibbs Free Energy 0.151450 Eh
Sum of electronic and zero-point Energies -1090.299972 Eh
Sum of electronic and thermal Energies -1090.286520 Eh
Sum of electronic and thermal Enthalpies -1090.285576 Eh
Sum of electronic and thermal Free Energies -1090.341967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8240 0.3895 0.0134 1.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0074 -95.9374 -105.9801 -13.3325 -0.0202 -0.0077

Report data Creative Commons License
This HTML file Creative Commons License