GENERAL INFO

Title: 000232859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12ClNO
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: -1320.06152426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6672 2.8867 0.0016 8.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1887 -126.1995 -130.7084 1.1072 -0.0045 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1320.06150217 Eh
Zero-point correction 0.252868 Eh
Thermal correction to Energy 0.269707 Eh
Thermal correction to Enthalpy 0.270652 Eh
Thermal correction to Gibbs Free Energy 0.207133 Eh
Sum of electronic and zero-point Energies -1319.808634 Eh
Sum of electronic and thermal Energies -1319.791795 Eh
Sum of electronic and thermal Enthalpies -1319.790851 Eh
Sum of electronic and thermal Free Energies -1319.854369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7170 -4.6908 0.0016 8.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5792 -127.1811 -130.7090 -1.1323 0.0022 0.0019

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