GENERAL INFO

Title: 000225562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134525
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: -1168.95139604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4567 -0.1193 0.6728 2.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4033 -97.6392 -115.3397 -5.3500 0.7978 5.2366

JOB |

Energies

Energy Value Units
SCF Done: -1168.95138424 Eh
Zero-point correction 0.249598 Eh
Thermal correction to Energy 0.265890 Eh
Thermal correction to Enthalpy 0.266834 Eh
Thermal correction to Gibbs Free Energy 0.202316 Eh
Sum of electronic and zero-point Energies -1168.701787 Eh
Sum of electronic and thermal Energies -1168.685494 Eh
Sum of electronic and thermal Enthalpies -1168.684550 Eh
Sum of electronic and thermal Free Energies -1168.749069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5013 -0.2524 0.4264 2.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6610 -95.6774 -116.9555 -2.3786 2.8930 2.2258

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