GENERAL INFO

Title: 000292622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO2
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: -1165.66486773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4502 -2.4982 0.0058 3.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9940 -103.1534 -100.0142 0.6782 0.0165 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -1165.66485994 Eh
Zero-point correction 0.198367 Eh
Thermal correction to Energy 0.212120 Eh
Thermal correction to Enthalpy 0.213064 Eh
Thermal correction to Gibbs Free Energy 0.155552 Eh
Sum of electronic and zero-point Energies -1165.466493 Eh
Sum of electronic and thermal Energies -1165.452740 Eh
Sum of electronic and thermal Enthalpies -1165.451796 Eh
Sum of electronic and thermal Free Energies -1165.509308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4713 -2.4772 0.0227 3.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6644 -102.8880 -100.0160 -1.9840 0.0360 0.1013

Report data Creative Commons License
This HTML file Creative Commons License