GENERAL INFO

Title: 000054468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1280.79768048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6989 1.8392 0.9130 9.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6614 -125.3048 -128.9607 10.1659 1.2822 2.3841

JOB |

Energies

Energy Value Units
SCF Done: -1280.79769072 Eh
Zero-point correction 0.305564 Eh
Thermal correction to Energy 0.325269 Eh
Thermal correction to Enthalpy 0.326213 Eh
Thermal correction to Gibbs Free Energy 0.254119 Eh
Sum of electronic and zero-point Energies -1280.492127 Eh
Sum of electronic and thermal Energies -1280.472422 Eh
Sum of electronic and thermal Enthalpies -1280.471478 Eh
Sum of electronic and thermal Free Energies -1280.543572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7778 1.3903 -0.8685 9.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2996 -125.6691 -129.2125 -11.8315 1.1025 -2.3280

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