GENERAL INFO

Title: 000013319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 1 N 2 O 1
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: -1335.98503392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2570 -3.0677 1.3324 4.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5305 -132.5763 -134.4455 -2.0039 3.7680 2.5708

JOB |

Energies

Energy Value Units
SCF Done: -1335.98500699 Eh
Zero-point correction 0.237318 Eh
Thermal correction to Energy 0.255570 Eh
Thermal correction to Enthalpy 0.256514 Eh
Thermal correction to Gibbs Free Energy 0.189394 Eh
Sum of electronic and zero-point Energies -1335.747689 Eh
Sum of electronic and thermal Energies -1335.729437 Eh
Sum of electronic and thermal Enthalpies -1335.728493 Eh
Sum of electronic and thermal Free Energies -1335.795613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3682 3.1841 0.7336 4.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6282 -134.6264 -133.3249 -3.2880 -3.6052 -2.8405

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