GENERAL INFO

Title: 000295237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO
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: -1169.03344343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6660 3.7438 -0.3241 4.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1177 -108.5090 -116.6035 -6.1117 -1.0863 2.3841

JOB |

Energies

Energy Value Units
SCF Done: -1169.03345118 Eh
Zero-point correction 0.249921 Eh
Thermal correction to Energy 0.266508 Eh
Thermal correction to Enthalpy 0.267452 Eh
Thermal correction to Gibbs Free Energy 0.204297 Eh
Sum of electronic and zero-point Energies -1168.783530 Eh
Sum of electronic and thermal Energies -1168.766944 Eh
Sum of electronic and thermal Enthalpies -1168.765999 Eh
Sum of electronic and thermal Free Energies -1168.829154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 -3.8007 0.3341 4.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4014 -108.9612 -116.6246 7.2523 0.8666 2.4715

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