GENERAL INFO

Title: 000043295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29398
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: -1036.52961137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9046 -4.4018 0.4893 4.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1023 -136.1450 -140.5522 -7.3985 0.6665 0.8939

JOB |

Energies

Energy Value Units
SCF Done: -1036.52965011 Eh
Zero-point correction 0.437085 Eh
Thermal correction to Energy 0.461121 Eh
Thermal correction to Enthalpy 0.462065 Eh
Thermal correction to Gibbs Free Energy 0.380523 Eh
Sum of electronic and zero-point Energies -1036.092565 Eh
Sum of electronic and thermal Energies -1036.068530 Eh
Sum of electronic and thermal Enthalpies -1036.067585 Eh
Sum of electronic and thermal Free Energies -1036.149127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1083 4.3400 0.6081 4.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0963 -137.5005 -140.7353 -6.8285 -0.3249 -1.3542

Report data Creative Commons License
This HTML file Creative Commons License