GENERAL INFO

Title: 000104010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.269741877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6074 -2.7633 -1.3228 3.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8402 -114.1089 -117.5951 -7.8199 3.6253 -2.3638

JOB |

Energies

Energy Value Units
SCF Done: -863.269667188 Eh
Zero-point correction 0.320037 Eh
Thermal correction to Energy 0.338803 Eh
Thermal correction to Enthalpy 0.339747 Eh
Thermal correction to Gibbs Free Energy 0.268939 Eh
Sum of electronic and zero-point Energies -862.949630 Eh
Sum of electronic and thermal Energies -862.930864 Eh
Sum of electronic and thermal Enthalpies -862.929920 Eh
Sum of electronic and thermal Free Energies -863.000728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6355 2.9014 0.9355 3.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7887 -115.0914 -116.9745 7.2372 -4.7928 -3.0603

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