GENERAL INFO

Title: 000230556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H29N3O
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: -789.293613708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2539 -1.3147 -2.2652 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4303 -108.0816 -116.2278 -8.3733 -9.3851 -4.3476

JOB |

Energies

Energy Value Units
SCF Done: -789.293596153 Eh
Zero-point correction 0.420933 Eh
Thermal correction to Energy 0.442053 Eh
Thermal correction to Enthalpy 0.442997 Eh
Thermal correction to Gibbs Free Energy 0.369077 Eh
Sum of electronic and zero-point Energies -788.872664 Eh
Sum of electronic and thermal Energies -788.851543 Eh
Sum of electronic and thermal Enthalpies -788.850599 Eh
Sum of electronic and thermal Free Energies -788.924520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 -0.9104 2.5183 3.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8825 -106.9173 -118.2865 6.4381 -10.8877 2.7812

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