GENERAL INFO

Title: 000050821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32684
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: -922.158538065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4554 -4.2353 0.1342 4.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4154 -128.5053 -130.0479 -14.2712 4.3579 -1.8938

JOB |

Energies

Energy Value Units
SCF Done: -922.158522058 Eh
Zero-point correction 0.404759 Eh
Thermal correction to Energy 0.426419 Eh
Thermal correction to Enthalpy 0.427363 Eh
Thermal correction to Gibbs Free Energy 0.352112 Eh
Sum of electronic and zero-point Energies -921.753763 Eh
Sum of electronic and thermal Energies -921.732103 Eh
Sum of electronic and thermal Enthalpies -921.731159 Eh
Sum of electronic and thermal Free Energies -921.806410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4299 4.2518 0.0504 4.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8313 -128.5776 -130.1381 -15.2105 -3.9426 1.8181

Report data Creative Commons License
This HTML file Creative Commons License