GENERAL INFO

Title: 000272848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClNO
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: -1360.49526414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1269 -1.2067 0.4126 1.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3566 -129.0244 -140.8921 1.9553 3.3299 1.9637

JOB |

Energies

Energy Value Units
SCF Done: -1360.49519939 Eh
Zero-point correction 0.301915 Eh
Thermal correction to Energy 0.320638 Eh
Thermal correction to Enthalpy 0.321582 Eh
Thermal correction to Gibbs Free Energy 0.253118 Eh
Sum of electronic and zero-point Energies -1360.193285 Eh
Sum of electronic and thermal Energies -1360.174561 Eh
Sum of electronic and thermal Enthalpies -1360.173617 Eh
Sum of electronic and thermal Free Energies -1360.242082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2478 1.1331 0.5428 1.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0707 -129.1908 -141.2266 1.3994 -3.4311 -0.4414

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