GENERAL INFO

Title: 000260769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO3
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: -1224.74891219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4335 1.0358 1.2072 2.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2057 -98.4732 -112.9745 -4.3481 -4.2494 -0.4097

JOB |

Energies

Energy Value Units
SCF Done: -1224.74891555 Eh
Zero-point correction 0.212932 Eh
Thermal correction to Energy 0.229061 Eh
Thermal correction to Enthalpy 0.230005 Eh
Thermal correction to Gibbs Free Energy 0.167116 Eh
Sum of electronic and zero-point Energies -1224.535983 Eh
Sum of electronic and thermal Energies -1224.519855 Eh
Sum of electronic and thermal Enthalpies -1224.518911 Eh
Sum of electronic and thermal Free Energies -1224.581799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3481 1.0949 -1.3192 2.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1985 -98.2821 -112.7221 4.3111 -5.1331 -0.1804

Report data Creative Commons License
This HTML file Creative Commons License