GENERAL INFO

Title: 000224943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO
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: -1091.68320289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3553 0.7140 1.2025 2.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4495 -94.3968 -104.8607 0.1037 -2.8122 1.8455

JOB |

Energies

Energy Value Units
SCF Done: -1091.68323010 Eh
Zero-point correction 0.216433 Eh
Thermal correction to Energy 0.230563 Eh
Thermal correction to Enthalpy 0.231507 Eh
Thermal correction to Gibbs Free Energy 0.173457 Eh
Sum of electronic and zero-point Energies -1091.466797 Eh
Sum of electronic and thermal Energies -1091.452667 Eh
Sum of electronic and thermal Enthalpies -1091.451723 Eh
Sum of electronic and thermal Free Energies -1091.509773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3416 -0.7752 -1.1913 2.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8741 -94.4139 -104.7506 -0.5308 2.5582 2.7278

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