GENERAL INFO

Title: 000039064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -920.726974589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 -2.3637 2.4406 3.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6714 -130.0009 -120.5697 -11.6020 20.5931 -0.4590

JOB |

Energies

Energy Value Units
SCF Done: -920.726921280 Eh
Zero-point correction 0.366909 Eh
Thermal correction to Energy 0.387292 Eh
Thermal correction to Enthalpy 0.388236 Eh
Thermal correction to Gibbs Free Energy 0.314956 Eh
Sum of electronic and zero-point Energies -920.360012 Eh
Sum of electronic and thermal Energies -920.339630 Eh
Sum of electronic and thermal Enthalpies -920.338685 Eh
Sum of electronic and thermal Free Energies -920.411966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 -2.2684 -2.6167 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6046 -124.5943 -122.0318 9.7754 20.7156 5.0553

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