GENERAL INFO

Title: 000260557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O2
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: -1413.59957966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3929 2.9014 0.4166 6.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3872 -153.6986 -137.8503 9.6391 7.3553 -5.1574

JOB |

Energies

Energy Value Units
SCF Done: -1413.59956449 Eh
Zero-point correction 0.288076 Eh
Thermal correction to Energy 0.308531 Eh
Thermal correction to Enthalpy 0.309475 Eh
Thermal correction to Gibbs Free Energy 0.237600 Eh
Sum of electronic and zero-point Energies -1413.311488 Eh
Sum of electronic and thermal Energies -1413.291034 Eh
Sum of electronic and thermal Enthalpies -1413.290090 Eh
Sum of electronic and thermal Free Energies -1413.361964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2459 -2.7294 1.6473 6.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8638 -152.1692 -140.5651 -7.5272 2.2216 7.8303

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