GENERAL INFO

Title: 000224626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O
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: -940.324092055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0549 -0.2451 0.9458 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7549 -127.8141 -137.3343 -3.0463 -2.8516 2.0059

JOB |

Energies

Energy Value Units
SCF Done: -940.323973258 Eh
Zero-point correction 0.420252 Eh
Thermal correction to Energy 0.442740 Eh
Thermal correction to Enthalpy 0.443684 Eh
Thermal correction to Gibbs Free Energy 0.366711 Eh
Sum of electronic and zero-point Energies -939.903722 Eh
Sum of electronic and thermal Energies -939.881234 Eh
Sum of electronic and thermal Enthalpies -939.880289 Eh
Sum of electronic and thermal Free Energies -939.957263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0532 0.3194 0.9235 0.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6139 -128.2415 -137.0542 -2.2852 3.2320 -2.6167

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