GENERAL INFO

Title: 000053703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1280.06997676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3387 2.3004 0.8596 4.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0225 -104.6461 -119.4067 10.9534 -1.1991 -5.5424

JOB |

Energies

Energy Value Units
SCF Done: -1280.06998312 Eh
Zero-point correction 0.231256 Eh
Thermal correction to Energy 0.248039 Eh
Thermal correction to Enthalpy 0.248983 Eh
Thermal correction to Gibbs Free Energy 0.186193 Eh
Sum of electronic and zero-point Energies -1279.838728 Eh
Sum of electronic and thermal Energies -1279.821944 Eh
Sum of electronic and thermal Enthalpies -1279.821000 Eh
Sum of electronic and thermal Free Energies -1279.883791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2464 2.3074 -1.1454 4.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2395 -103.6363 -120.5020 -9.9698 -0.4633 4.4157

Report data Creative Commons License
This HTML file Creative Commons License