GENERAL INFO

Title: 000156771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -865.644548603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1075 1.3530 3.7411 5.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6131 -131.6873 -123.8237 1.2387 -5.2581 -2.3946

JOB |

Energies

Energy Value Units
SCF Done: -865.644577301 Eh
Zero-point correction 0.366636 Eh
Thermal correction to Energy 0.384681 Eh
Thermal correction to Enthalpy 0.385625 Eh
Thermal correction to Gibbs Free Energy 0.321611 Eh
Sum of electronic and zero-point Energies -865.277941 Eh
Sum of electronic and thermal Energies -865.259896 Eh
Sum of electronic and thermal Enthalpies -865.258952 Eh
Sum of electronic and thermal Free Energies -865.322966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1561 -1.4685 3.6427 5.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0699 -131.8962 -123.8365 0.9578 5.1040 2.2678

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