GENERAL INFO

Title: 000165875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1341.94326719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 1.3618 3.0283 3.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6616 -131.3474 -129.2484 -7.0393 21.2607 -6.6383

JOB |

Energies

Energy Value Units
SCF Done: -1341.94323287 Eh
Zero-point correction 0.351958 Eh
Thermal correction to Energy 0.371896 Eh
Thermal correction to Enthalpy 0.372840 Eh
Thermal correction to Gibbs Free Energy 0.301706 Eh
Sum of electronic and zero-point Energies -1341.591275 Eh
Sum of electronic and thermal Energies -1341.571337 Eh
Sum of electronic and thermal Enthalpies -1341.570393 Eh
Sum of electronic and thermal Free Energies -1341.641527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0106 1.1386 -3.0451 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8503 -128.8285 -130.9555 3.4853 21.1024 9.0298

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