GENERAL INFO

Title: 000250675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.211720177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9807 -0.7281 -0.6588 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9160 -110.7279 -107.5891 10.7042 0.5960 1.6301

JOB |

Energies

Energy Value Units
SCF Done: -842.211644928 Eh
Zero-point correction 0.311943 Eh
Thermal correction to Energy 0.329019 Eh
Thermal correction to Enthalpy 0.329964 Eh
Thermal correction to Gibbs Free Energy 0.264084 Eh
Sum of electronic and zero-point Energies -841.899702 Eh
Sum of electronic and thermal Energies -841.882626 Eh
Sum of electronic and thermal Enthalpies -841.881681 Eh
Sum of electronic and thermal Free Energies -841.947561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9128 1.0592 0.6146 4.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3902 -109.1359 -107.8366 -9.2657 0.3568 1.8653

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