GENERAL INFO

Title: 000058564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 1
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: -844.565346041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1793 1.6466 -0.1216 3.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5204 -110.5531 -116.5574 -2.3243 -0.1533 1.5322

JOB |

Energies

Energy Value Units
SCF Done: -844.565314602 Eh
Zero-point correction 0.352969 Eh
Thermal correction to Energy 0.373247 Eh
Thermal correction to Enthalpy 0.374191 Eh
Thermal correction to Gibbs Free Energy 0.299820 Eh
Sum of electronic and zero-point Energies -844.212346 Eh
Sum of electronic and thermal Energies -844.192068 Eh
Sum of electronic and thermal Enthalpies -844.191124 Eh
Sum of electronic and thermal Free Energies -844.265494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5742 0.2386 -0.0040 3.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4253 -111.0032 -116.6342 2.9401 -0.5660 -1.2563

Report data Creative Commons License
This HTML file Creative Commons License