GENERAL INFO

Title: 000216719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30N2O2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.825343091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8932 -1.6914 1.4336 9.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
121.1462 -97.7463 -91.1204 5.8721 -4.1303 0.5956

JOB |

Energies

Energy Value Units
SCF Done: -809.825347471 Eh
Zero-point correction 0.436488 Eh
Thermal correction to Energy 0.457636 Eh
Thermal correction to Enthalpy 0.458580 Eh
Thermal correction to Gibbs Free Energy 0.382519 Eh
Sum of electronic and zero-point Energies -809.388860 Eh
Sum of electronic and thermal Energies -809.367712 Eh
Sum of electronic and thermal Enthalpies -809.366767 Eh
Sum of electronic and thermal Free Energies -809.442828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9649 0.3167 1.8108 8.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
119.8486 -94.1507 -95.2087 1.5748 -2.2009 3.5316

Report data Creative Commons License
This HTML file Creative Commons License