GENERAL INFO

Title: 000056143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -769.909341325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 2.3988 0.6890 2.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3864 -103.9721 -105.9685 -3.8780 2.2553 4.3465

JOB |

Energies

Energy Value Units
SCF Done: -769.909310718 Eh
Zero-point correction 0.379216 Eh
Thermal correction to Energy 0.399160 Eh
Thermal correction to Enthalpy 0.400105 Eh
Thermal correction to Gibbs Free Energy 0.328797 Eh
Sum of electronic and zero-point Energies -769.530095 Eh
Sum of electronic and thermal Energies -769.510150 Eh
Sum of electronic and thermal Enthalpies -769.509206 Eh
Sum of electronic and thermal Free Energies -769.580514 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0991 -2.4152 0.6255 2.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2190 -103.8764 -106.2503 -3.5974 -2.2152 -4.4074

Report data Creative Commons License
This HTML file Creative Commons License