GENERAL INFO

Title: 000055544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.52138732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7944 -2.6967 -1.4222 5.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5562 -135.9250 -136.9238 14.5895 11.7712 -4.0287

JOB |

Energies

Energy Value Units
SCF Done: -1036.52131143 Eh
Zero-point correction 0.434061 Eh
Thermal correction to Energy 0.458169 Eh
Thermal correction to Enthalpy 0.459113 Eh
Thermal correction to Gibbs Free Energy 0.376075 Eh
Sum of electronic and zero-point Energies -1036.087251 Eh
Sum of electronic and thermal Energies -1036.063143 Eh
Sum of electronic and thermal Enthalpies -1036.062199 Eh
Sum of electronic and thermal Free Energies -1036.145237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7782 2.2046 2.1425 5.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0034 -133.9624 -137.6962 -9.5846 -14.4246 -2.5022

Report data Creative Commons License
This HTML file Creative Commons License