GENERAL INFO

Title: 000212413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H37N3O2
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: -1021.43725933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 -1.8990 0.2908 2.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6817 -145.6824 -145.3585 -12.2478 7.4528 -0.0576

JOB |

Energies

Energy Value Units
SCF Done: -1021.43715329 Eh
Zero-point correction 0.534318 Eh
Thermal correction to Energy 0.561908 Eh
Thermal correction to Enthalpy 0.562853 Eh
Thermal correction to Gibbs Free Energy 0.472062 Eh
Sum of electronic and zero-point Energies -1020.902836 Eh
Sum of electronic and thermal Energies -1020.875245 Eh
Sum of electronic and thermal Enthalpies -1020.874301 Eh
Sum of electronic and thermal Free Energies -1020.965091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7182 -1.8789 0.4098 2.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9012 -145.8196 -145.2990 -11.8880 8.2468 -0.0676

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