GENERAL INFO

Title: 000027852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18255
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: -769.861995148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8136 0.5440 -0.0545 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5082 -118.7511 -103.1394 9.2469 -0.7798 1.0773

JOB |

Energies

Energy Value Units
SCF Done: -769.861978369 Eh
Zero-point correction 0.375074 Eh
Thermal correction to Energy 0.396860 Eh
Thermal correction to Enthalpy 0.397804 Eh
Thermal correction to Gibbs Free Energy 0.320840 Eh
Sum of electronic and zero-point Energies -769.486905 Eh
Sum of electronic and thermal Energies -769.465119 Eh
Sum of electronic and thermal Enthalpies -769.464174 Eh
Sum of electronic and thermal Free Energies -769.541139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8104 -0.5512 0.0155 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6720 -118.9439 -103.0633 -9.3263 0.1465 0.0321

Report data Creative Commons License
This HTML file Creative Commons License