GENERAL INFO

Title: 000287770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H31N3O
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: -790.479749526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1646 0.3766 4.2261 4.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3507 -110.1434 -120.9134 1.3634 3.7240 -1.0322

JOB |

Energies

Energy Value Units
SCF Done: -790.479746253 Eh
Zero-point correction 0.439376 Eh
Thermal correction to Energy 0.463176 Eh
Thermal correction to Enthalpy 0.464120 Eh
Thermal correction to Gibbs Free Energy 0.382661 Eh
Sum of electronic and zero-point Energies -790.040371 Eh
Sum of electronic and thermal Energies -790.016570 Eh
Sum of electronic and thermal Enthalpies -790.015626 Eh
Sum of electronic and thermal Free Energies -790.097085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1026 -0.3503 -4.2301 4.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4080 -109.9245 -121.9615 -1.6432 -3.7324 -0.6980

Report data Creative Commons License
This HTML file Creative Commons License