GENERAL INFO

Title: 000269976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O
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: -693.565758503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9853 -3.4910 0.6896 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3999 -98.2450 -103.4347 -11.5619 -1.0215 8.1493

JOB |

Energies

Energy Value Units
SCF Done: -693.565712709 Eh
Zero-point correction 0.351427 Eh
Thermal correction to Energy 0.370258 Eh
Thermal correction to Enthalpy 0.371202 Eh
Thermal correction to Gibbs Free Energy 0.301407 Eh
Sum of electronic and zero-point Energies -693.214286 Eh
Sum of electronic and thermal Energies -693.195455 Eh
Sum of electronic and thermal Enthalpies -693.194510 Eh
Sum of electronic and thermal Free Energies -693.264306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1248 3.5030 -0.3063 3.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2414 -101.2130 -101.6130 11.4901 2.6024 8.5259

Report data Creative Commons License
This HTML file Creative Commons License