GENERAL INFO

Title: 000291068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182165
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: -1169.02594379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8822 -2.6850 -0.0032 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9891 -113.3360 -108.6330 8.3850 -0.0287 -0.0544

JOB |

Energies

Energy Value Units
SCF Done: -1169.02594937 Eh
Zero-point correction 0.250601 Eh
Thermal correction to Energy 0.266079 Eh
Thermal correction to Enthalpy 0.267023 Eh
Thermal correction to Gibbs Free Energy 0.204370 Eh
Sum of electronic and zero-point Energies -1168.775348 Eh
Sum of electronic and thermal Energies -1168.759871 Eh
Sum of electronic and thermal Enthalpies -1168.758927 Eh
Sum of electronic and thermal Free Energies -1168.821579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7684 2.7612 -0.0166 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9831 -113.0336 -108.6340 9.0651 -0.0048 0.0798

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