GENERAL INFO

Title: 000045505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 1 O 2
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: -1401.10157825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9349 -1.0987 0.1808 4.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3824 -127.4821 -145.2859 7.2677 -4.2513 2.2432

JOB |

Energies

Energy Value Units
SCF Done: -1401.10158264 Eh
Zero-point correction 0.365727 Eh
Thermal correction to Energy 0.388240 Eh
Thermal correction to Enthalpy 0.389184 Eh
Thermal correction to Gibbs Free Energy 0.312251 Eh
Sum of electronic and zero-point Energies -1400.735856 Eh
Sum of electronic and thermal Energies -1400.713343 Eh
Sum of electronic and thermal Enthalpies -1400.712399 Eh
Sum of electronic and thermal Free Energies -1400.789332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9397 1.0944 -0.0454 4.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3564 -127.5085 -144.9474 -6.9370 3.4142 2.4201

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