GENERAL INFO

Title: 000057753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 4
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: -1111.65775978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8137 -2.5678 2.0351 5.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9452 -151.3375 -145.0901 8.6192 19.9713 -5.8763

JOB |

Energies

Energy Value Units
SCF Done: -1111.65766272 Eh
Zero-point correction 0.439137 Eh
Thermal correction to Energy 0.463881 Eh
Thermal correction to Enthalpy 0.464825 Eh
Thermal correction to Gibbs Free Energy 0.382008 Eh
Sum of electronic and zero-point Energies -1111.218525 Eh
Sum of electronic and thermal Energies -1111.193782 Eh
Sum of electronic and thermal Enthalpies -1111.192838 Eh
Sum of electronic and thermal Free Energies -1111.275655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9875 0.8356 -2.8865 5.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0629 -151.2172 -146.6278 -20.5736 3.7637 -7.3651

Report data Creative Commons License
This HTML file Creative Commons License