GENERAL INFO

Title: 000230751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29N3
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: -866.339854682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6532 0.6178 -0.3131 2.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1573 -127.3689 -124.8638 0.3320 1.3312 -5.9037

JOB |

Energies

Energy Value Units
SCF Done: -866.339741128 Eh
Zero-point correction 0.442952 Eh
Thermal correction to Energy 0.462305 Eh
Thermal correction to Enthalpy 0.463249 Eh
Thermal correction to Gibbs Free Energy 0.392418 Eh
Sum of electronic and zero-point Energies -865.896789 Eh
Sum of electronic and thermal Energies -865.877436 Eh
Sum of electronic and thermal Enthalpies -865.876492 Eh
Sum of electronic and thermal Free Energies -865.947323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6434 -0.7274 -0.0263 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1543 -121.9432 -130.3949 -0.7977 -1.4436 4.2772

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