GENERAL INFO

Title: 000283124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO
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: -1321.26948382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5515 -6.2358 0.2786 6.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3126 -128.8533 -138.7601 2.8775 0.8211 2.4169

JOB |

Energies

Energy Value Units
SCF Done: -1321.26944691 Eh
Zero-point correction 0.275764 Eh
Thermal correction to Energy 0.293487 Eh
Thermal correction to Enthalpy 0.294431 Eh
Thermal correction to Gibbs Free Energy 0.228167 Eh
Sum of electronic and zero-point Energies -1320.993683 Eh
Sum of electronic and thermal Energies -1320.975960 Eh
Sum of electronic and thermal Enthalpies -1320.975016 Eh
Sum of electronic and thermal Free Energies -1321.041280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9624 6.0529 0.2311 6.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0239 -127.1101 -138.7550 1.3820 -0.5663 -2.4010

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