GENERAL INFO

Title: 000049083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 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: -982.434578035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2157 -4.0787 2.4820 4.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3730 -137.1653 -135.8353 5.8649 -2.5623 1.1386

JOB |

Energies

Energy Value Units
SCF Done: -982.434558410 Eh
Zero-point correction 0.437248 Eh
Thermal correction to Energy 0.462634 Eh
Thermal correction to Enthalpy 0.463578 Eh
Thermal correction to Gibbs Free Energy 0.378876 Eh
Sum of electronic and zero-point Energies -981.997310 Eh
Sum of electronic and thermal Energies -981.971925 Eh
Sum of electronic and thermal Enthalpies -981.970980 Eh
Sum of electronic and thermal Free Energies -982.055683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7789 3.9995 -2.7707 4.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7491 -136.4382 -135.7288 -8.1836 3.5057 0.9758

Report data Creative Commons License
This HTML file Creative Commons License