GENERAL INFO

Title: 000295154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClNO3
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: -1318.14694303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1188 -0.5940 1.2734 4.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7664 -117.7052 -124.3186 3.4461 -11.4692 -4.6719

JOB |

Energies

Energy Value Units
SCF Done: -1318.14695573 Eh
Zero-point correction 0.236267 Eh
Thermal correction to Energy 0.254026 Eh
Thermal correction to Enthalpy 0.254970 Eh
Thermal correction to Gibbs Free Energy 0.188553 Eh
Sum of electronic and zero-point Energies -1317.910689 Eh
Sum of electronic and thermal Energies -1317.892930 Eh
Sum of electronic and thermal Enthalpies -1317.891986 Eh
Sum of electronic and thermal Free Energies -1317.958403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0321 1.6185 -0.2350 4.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7638 -115.0188 -126.8692 -10.8189 4.2618 3.3806

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