GENERAL INFO

Title: 000249320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29N3O
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: -941.528145604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3271 0.0537 -1.6557 3.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4062 -126.9583 -129.7867 1.2548 2.8677 7.3515

JOB |

Energies

Energy Value Units
SCF Done: -941.527886267 Eh
Zero-point correction 0.446561 Eh
Thermal correction to Energy 0.467154 Eh
Thermal correction to Enthalpy 0.468099 Eh
Thermal correction to Gibbs Free Energy 0.397692 Eh
Sum of electronic and zero-point Energies -941.081325 Eh
Sum of electronic and thermal Energies -941.060732 Eh
Sum of electronic and thermal Enthalpies -941.059788 Eh
Sum of electronic and thermal Free Energies -941.130195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9078 1.1490 2.0088 3.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7622 -122.2942 -135.7353 -1.1944 0.2723 3.2582

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