GENERAL INFO

Title: 000211008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO3
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: -941.979402105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 -1.9499 2.4172 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3572 -114.8919 -130.8871 8.0170 0.9097 -0.2566

JOB |

Energies

Energy Value Units
SCF Done: -941.979380337 Eh
Zero-point correction 0.386128 Eh
Thermal correction to Energy 0.408533 Eh
Thermal correction to Enthalpy 0.409478 Eh
Thermal correction to Gibbs Free Energy 0.334442 Eh
Sum of electronic and zero-point Energies -941.593252 Eh
Sum of electronic and thermal Energies -941.570847 Eh
Sum of electronic and thermal Enthalpies -941.569903 Eh
Sum of electronic and thermal Free Energies -941.644939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7230 1.6971 -2.6378 3.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9421 -115.3954 -130.4319 -7.8920 -1.0559 -1.6576

Report data Creative Commons License
This HTML file Creative Commons License