GENERAL INFO

Title: 000114005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 3 O 1
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: -942.697413099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7913 1.7450 -0.7654 2.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8190 -128.0368 -138.2518 9.6788 -19.3466 3.6644

JOB |

Energies

Energy Value Units
SCF Done: -942.697398307 Eh
Zero-point correction 0.464879 Eh
Thermal correction to Energy 0.489968 Eh
Thermal correction to Enthalpy 0.490912 Eh
Thermal correction to Gibbs Free Energy 0.406451 Eh
Sum of electronic and zero-point Energies -942.232520 Eh
Sum of electronic and thermal Energies -942.207431 Eh
Sum of electronic and thermal Enthalpies -942.206486 Eh
Sum of electronic and thermal Free Energies -942.290947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7923 1.7187 0.8205 2.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3921 -127.8095 -138.6883 -9.4920 -19.7827 -3.4255

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