GENERAL INFO

Title: 000288829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2
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: -863.284115738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3234 -1.6207 -3.1216 3.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4426 -119.0361 -115.6527 8.2170 -0.7278 -1.4573

JOB |

Energies

Energy Value Units
SCF Done: -863.284081913 Eh
Zero-point correction 0.320502 Eh
Thermal correction to Energy 0.338270 Eh
Thermal correction to Enthalpy 0.339214 Eh
Thermal correction to Gibbs Free Energy 0.272045 Eh
Sum of electronic and zero-point Energies -862.963580 Eh
Sum of electronic and thermal Energies -862.945812 Eh
Sum of electronic and thermal Enthalpies -862.944868 Eh
Sum of electronic and thermal Free Energies -863.012037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6430 1.2022 -3.1597 3.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4017 -119.3493 -116.0113 7.9091 0.1324 2.1006

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