GENERAL INFO

Title: 000252081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO3
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: -1278.83433989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7152 -2.1732 2.8420 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5270 -114.1145 -115.2303 0.1553 -7.2154 8.2815

JOB |

Energies

Energy Value Units
SCF Done: -1278.83436510 Eh
Zero-point correction 0.205337 Eh
Thermal correction to Energy 0.222341 Eh
Thermal correction to Enthalpy 0.223286 Eh
Thermal correction to Gibbs Free Energy 0.157882 Eh
Sum of electronic and zero-point Energies -1278.629028 Eh
Sum of electronic and thermal Energies -1278.612024 Eh
Sum of electronic and thermal Enthalpies -1278.611079 Eh
Sum of electronic and thermal Free Energies -1278.676483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 -0.0434 -3.6232 3.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3345 -106.4768 -121.1463 4.2414 9.0648 1.8459

Report data Creative Commons License
This HTML file Creative Commons License