GENERAL INFO

Title: 000255624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClNO
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: -1359.32655797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9294 -0.4435 2.5468 2.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4293 -117.4783 -149.5323 3.2260 12.4234 6.7839

JOB |

Energies

Energy Value Units
SCF Done: -1359.32664007 Eh
Zero-point correction 0.280736 Eh
Thermal correction to Energy 0.298684 Eh
Thermal correction to Enthalpy 0.299629 Eh
Thermal correction to Gibbs Free Energy 0.234030 Eh
Sum of electronic and zero-point Energies -1359.045904 Eh
Sum of electronic and thermal Energies -1359.027956 Eh
Sum of electronic and thermal Enthalpies -1359.027012 Eh
Sum of electronic and thermal Free Energies -1359.092610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9691 0.1484 -2.5668 2.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1268 -116.8032 -150.6529 -4.9047 -12.3399 2.5091

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