GENERAL INFO

Title: 000272069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N
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: -755.809567167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9873 0.3084 0.7477 2.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7284 -112.0211 -120.2908 0.9841 6.5727 2.0875

JOB |

Energies

Energy Value Units
SCF Done: -755.809600356 Eh
Zero-point correction 0.409251 Eh
Thermal correction to Energy 0.427930 Eh
Thermal correction to Enthalpy 0.428875 Eh
Thermal correction to Gibbs Free Energy 0.361250 Eh
Sum of electronic and zero-point Energies -755.400349 Eh
Sum of electronic and thermal Energies -755.381670 Eh
Sum of electronic and thermal Enthalpies -755.380726 Eh
Sum of electronic and thermal Free Energies -755.448351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9816 0.3333 -0.7510 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6971 -112.1267 -120.2481 -1.1520 6.3930 -2.4811

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