GENERAL INFO

Title: 000203058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -984.558727764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 1.3849 2.1309 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8045 -138.5978 -134.3132 -4.1354 -9.7268 1.8179

JOB |

Energies

Energy Value Units
SCF Done: -984.558464471 Eh
Zero-point correction 0.473117 Eh
Thermal correction to Energy 0.495212 Eh
Thermal correction to Enthalpy 0.496156 Eh
Thermal correction to Gibbs Free Energy 0.422367 Eh
Sum of electronic and zero-point Energies -984.085348 Eh
Sum of electronic and thermal Energies -984.063253 Eh
Sum of electronic and thermal Enthalpies -984.062309 Eh
Sum of electronic and thermal Free Energies -984.136097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4263 0.9029 2.3454 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2828 -139.5436 -134.9988 -1.3027 -10.2621 -0.3950

Report data Creative Commons License
This HTML file Creative Commons License