GENERAL INFO

Title: 000271141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172275
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: -755.763783838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1675 0.7439 -0.9272 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4831 -117.9348 -112.6081 -4.0981 7.9087 3.4715

JOB |

Energies

Energy Value Units
SCF Done: -755.763867116 Eh
Zero-point correction 0.401172 Eh
Thermal correction to Energy 0.423057 Eh
Thermal correction to Enthalpy 0.424001 Eh
Thermal correction to Gibbs Free Energy 0.349481 Eh
Sum of electronic and zero-point Energies -755.362695 Eh
Sum of electronic and thermal Energies -755.340810 Eh
Sum of electronic and thermal Enthalpies -755.339866 Eh
Sum of electronic and thermal Free Energies -755.414386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1688 0.4551 -1.0944 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8759 -116.7841 -114.0617 -2.5948 9.1885 3.6268

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