GENERAL INFO

Title: 000062459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 1 O 1
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: -757.260374172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4116 -4.2699 0.5399 4.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7754 -120.6020 -113.5744 -25.3764 5.6189 1.0429

JOB |

Energies

Energy Value Units
SCF Done: -757.260371230 Eh
Zero-point correction 0.443098 Eh
Thermal correction to Energy 0.465430 Eh
Thermal correction to Enthalpy 0.466374 Eh
Thermal correction to Gibbs Free Energy 0.387147 Eh
Sum of electronic and zero-point Energies -756.817274 Eh
Sum of electronic and thermal Energies -756.794941 Eh
Sum of electronic and thermal Enthalpies -756.793997 Eh
Sum of electronic and thermal Free Energies -756.873224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4000 -4.2583 0.6338 4.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7932 -120.8655 -113.5723 26.6759 -1.5534 1.1189

Report data Creative Commons License
This HTML file Creative Commons License