GENERAL INFO

Title: 000292789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180894
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: -1169.03592012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0913 -3.0984 0.1718 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2390 -104.9660 -116.4881 2.1364 1.0534 2.4751

JOB |

Energies

Energy Value Units
SCF Done: -1169.03592035 Eh
Zero-point correction 0.249358 Eh
Thermal correction to Energy 0.266330 Eh
Thermal correction to Enthalpy 0.267274 Eh
Thermal correction to Gibbs Free Energy 0.201821 Eh
Sum of electronic and zero-point Energies -1168.786563 Eh
Sum of electronic and thermal Energies -1168.769590 Eh
Sum of electronic and thermal Enthalpies -1168.768646 Eh
Sum of electronic and thermal Free Energies -1168.834100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 3.1389 -0.2166 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6439 -104.9506 -116.5633 -3.0011 -0.8361 2.3917

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