GENERAL INFO

Title: 000272027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171584
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: -842.158108614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7028 2.4390 -1.4121 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1332 -109.7100 -119.4855 -17.5758 11.0798 -4.0413

JOB |

Energies

Energy Value Units
SCF Done: -842.158160788 Eh
Zero-point correction 0.309300 Eh
Thermal correction to Energy 0.326918 Eh
Thermal correction to Enthalpy 0.327862 Eh
Thermal correction to Gibbs Free Energy 0.261418 Eh
Sum of electronic and zero-point Energies -841.848861 Eh
Sum of electronic and thermal Energies -841.831243 Eh
Sum of electronic and thermal Enthalpies -841.830299 Eh
Sum of electronic and thermal Free Energies -841.896743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7126 2.6829 0.8317 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6455 -108.8675 -120.1582 19.2302 6.6724 2.5115

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