GENERAL INFO

Title: 000035903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24131
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: -922.158805435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1392 -0.8683 -2.7182 3.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6552 -121.9566 -129.3354 0.7788 -1.3297 3.1936

JOB |

Energies

Energy Value Units
SCF Done: -922.158719075 Eh
Zero-point correction 0.402401 Eh
Thermal correction to Energy 0.424592 Eh
Thermal correction to Enthalpy 0.425537 Eh
Thermal correction to Gibbs Free Energy 0.348888 Eh
Sum of electronic and zero-point Energies -921.756318 Eh
Sum of electronic and thermal Energies -921.734127 Eh
Sum of electronic and thermal Enthalpies -921.733182 Eh
Sum of electronic and thermal Free Energies -921.809831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1059 -1.1873 -2.6094 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0830 -121.4413 -130.1268 0.4346 -1.8614 2.0857

Report data Creative Commons License
This HTML file Creative Commons License