GENERAL INFO

Title: 000228375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142389
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: -790.466035588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8009 -3.3536 1.1468 4.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6278 -122.0818 -117.0217 -8.3137 4.8919 4.2419

JOB |

Energies

Energy Value Units
SCF Done: -790.466012390 Eh
Zero-point correction 0.438896 Eh
Thermal correction to Energy 0.462662 Eh
Thermal correction to Enthalpy 0.463606 Eh
Thermal correction to Gibbs Free Energy 0.382018 Eh
Sum of electronic and zero-point Energies -790.027117 Eh
Sum of electronic and thermal Energies -790.003351 Eh
Sum of electronic and thermal Enthalpies -790.002406 Eh
Sum of electronic and thermal Free Energies -790.083995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7884 -3.2347 1.4730 4.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4053 -122.0369 -118.1369 -8.4472 4.7951 5.1173

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