GENERAL INFO

Title: 000046738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30899
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: -1401.11680037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0823 3.1060 -1.4630 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3767 -129.2781 -139.2783 0.1665 10.6767 -1.7468

JOB |

Energies

Energy Value Units
SCF Done: -1401.11679849 Eh
Zero-point correction 0.365460 Eh
Thermal correction to Energy 0.388007 Eh
Thermal correction to Enthalpy 0.388951 Eh
Thermal correction to Gibbs Free Energy 0.310180 Eh
Sum of electronic and zero-point Energies -1400.751338 Eh
Sum of electronic and thermal Energies -1400.728792 Eh
Sum of electronic and thermal Enthalpies -1400.727847 Eh
Sum of electronic and thermal Free Energies -1400.806618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1018 3.1215 -1.4008 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5897 -128.9463 -139.6920 -1.0662 11.7005 -1.7104

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