GENERAL INFO

Title: 000219801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
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: -1090.48365427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0179 -1.6647 1.8712 4.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5638 -95.7757 -92.4947 2.1368 -2.9558 -11.8376

JOB |

Energies

Energy Value Units
SCF Done: -1090.48358876 Eh
Zero-point correction 0.192833 Eh
Thermal correction to Energy 0.206546 Eh
Thermal correction to Enthalpy 0.207490 Eh
Thermal correction to Gibbs Free Energy 0.150626 Eh
Sum of electronic and zero-point Energies -1090.290756 Eh
Sum of electronic and thermal Energies -1090.277043 Eh
Sum of electronic and thermal Enthalpies -1090.276099 Eh
Sum of electronic and thermal Free Energies -1090.332963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1046 2.3611 -0.0026 4.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5854 -82.4438 -106.0831 -5.1380 -0.0152 -0.0334

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