GENERAL INFO

Title: 000019742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 3 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: -1393.65390105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2304 1.8258 -0.3600 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5755 -146.2159 -136.7113 4.9000 3.3827 4.7247

JOB |

Energies

Energy Value Units
SCF Done: -1393.65382729 Eh
Zero-point correction 0.300548 Eh
Thermal correction to Energy 0.320209 Eh
Thermal correction to Enthalpy 0.321153 Eh
Thermal correction to Gibbs Free Energy 0.251006 Eh
Sum of electronic and zero-point Energies -1393.353279 Eh
Sum of electronic and thermal Energies -1393.333618 Eh
Sum of electronic and thermal Enthalpies -1393.332674 Eh
Sum of electronic and thermal Free Energies -1393.402821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7254 -0.0460 -0.1447 3.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9907 -145.4391 -134.8785 7.5050 -5.3073 -0.1934

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