GENERAL INFO

Title: 000039092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 2
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: -824.018537356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3041 0.5748 -3.5924 3.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3843 -109.1102 -111.6691 -0.2659 7.3877 1.5684

JOB |

Energies

Energy Value Units
SCF Done: -824.018506173 Eh
Zero-point correction 0.290881 Eh
Thermal correction to Energy 0.307744 Eh
Thermal correction to Enthalpy 0.308688 Eh
Thermal correction to Gibbs Free Energy 0.243951 Eh
Sum of electronic and zero-point Energies -823.727625 Eh
Sum of electronic and thermal Energies -823.710762 Eh
Sum of electronic and thermal Enthalpies -823.709818 Eh
Sum of electronic and thermal Free Energies -823.774555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 2.0822 2.9925 3.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8686 -109.4025 -110.5043 -3.7013 -6.6736 -1.1401

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