GENERAL INFO

Title: 000219451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO
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: -1128.53748360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4579 1.4419 0.1331 4.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4260 -102.6984 -110.2137 -2.5733 -0.3454 0.6578

JOB |

Energies

Energy Value Units
SCF Done: -1128.53748960 Eh
Zero-point correction 0.198962 Eh
Thermal correction to Energy 0.213407 Eh
Thermal correction to Enthalpy 0.214352 Eh
Thermal correction to Gibbs Free Energy 0.154615 Eh
Sum of electronic and zero-point Energies -1128.338528 Eh
Sum of electronic and thermal Energies -1128.324082 Eh
Sum of electronic and thermal Enthalpies -1128.323138 Eh
Sum of electronic and thermal Free Energies -1128.382875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3899 -1.6425 -0.0078 4.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5887 -102.6559 -110.2705 3.8204 0.1226 0.0800

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