GENERAL INFO

Title: 000223920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O2
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: -919.761236968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4958 -2.4661 0.5064 3.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3658 -123.7383 -128.6762 -5.6672 -7.6836 0.2774

JOB |

Energies

Energy Value Units
SCF Done: -919.761190817 Eh
Zero-point correction 0.358706 Eh
Thermal correction to Energy 0.379340 Eh
Thermal correction to Enthalpy 0.380284 Eh
Thermal correction to Gibbs Free Energy 0.307859 Eh
Sum of electronic and zero-point Energies -919.402485 Eh
Sum of electronic and thermal Energies -919.381851 Eh
Sum of electronic and thermal Enthalpies -919.380907 Eh
Sum of electronic and thermal Free Energies -919.453332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6229 2.2148 -0.8865 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1957 -123.4778 -129.9444 7.7189 3.5524 -0.5564

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