GENERAL INFO

Title: 000036532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -922.159756471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 -0.1517 1.5289 1.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0406 -121.5368 -129.4563 -4.7254 5.2078 -2.3160

JOB |

Energies

Energy Value Units
SCF Done: -922.159770395 Eh
Zero-point correction 0.402605 Eh
Thermal correction to Energy 0.424669 Eh
Thermal correction to Enthalpy 0.425614 Eh
Thermal correction to Gibbs Free Energy 0.350346 Eh
Sum of electronic and zero-point Energies -921.757165 Eh
Sum of electronic and thermal Energies -921.735101 Eh
Sum of electronic and thermal Enthalpies -921.734157 Eh
Sum of electronic and thermal Free Energies -921.809424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0793 0.5815 1.4382 1.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1206 -121.2587 -130.1824 -5.9568 -3.9179 -0.3062

Report data Creative Commons License
This HTML file Creative Commons License