GENERAL INFO

Title: 000030375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 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: -922.155800458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1744 0.3972 -1.9052 2.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4942 -124.1521 -129.1904 3.7341 7.6653 3.5637

JOB |

Energies

Energy Value Units
SCF Done: -922.155754564 Eh
Zero-point correction 0.402700 Eh
Thermal correction to Energy 0.424846 Eh
Thermal correction to Enthalpy 0.425790 Eh
Thermal correction to Gibbs Free Energy 0.348903 Eh
Sum of electronic and zero-point Energies -921.753055 Eh
Sum of electronic and thermal Energies -921.730909 Eh
Sum of electronic and thermal Enthalpies -921.729965 Eh
Sum of electronic and thermal Free Energies -921.806852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1808 1.1077 1.5956 2.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0113 -123.1667 -130.1410 -8.3218 -3.0045 -2.6194

Report data Creative Commons License
This HTML file Creative Commons License