GENERAL INFO

Title: 000153827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1435.36755527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0266 0.2519 3.2098 6.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8958 -119.6424 -156.0404 0.1193 -6.4536 9.2070

JOB |

Energies

Energy Value Units
SCF Done: -1435.36754409 Eh
Zero-point correction 0.372991 Eh
Thermal correction to Energy 0.396587 Eh
Thermal correction to Enthalpy 0.397531 Eh
Thermal correction to Gibbs Free Energy 0.317519 Eh
Sum of electronic and zero-point Energies -1434.994553 Eh
Sum of electronic and thermal Energies -1434.970957 Eh
Sum of electronic and thermal Enthalpies -1434.970013 Eh
Sum of electronic and thermal Free Energies -1435.050025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0168 -1.1560 3.0253 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6732 -121.0999 -156.1076 7.6551 6.0486 -9.7330

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