GENERAL INFO

Title: 000193363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1
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: -755.789240902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1223 -0.2241 0.1613 0.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8026 -117.4913 -111.4383 -1.7515 -0.8891 -0.7448

JOB |

Energies

Energy Value Units
SCF Done: -755.789294111 Eh
Zero-point correction 0.411122 Eh
Thermal correction to Energy 0.428455 Eh
Thermal correction to Enthalpy 0.429400 Eh
Thermal correction to Gibbs Free Energy 0.366980 Eh
Sum of electronic and zero-point Energies -755.378172 Eh
Sum of electronic and thermal Energies -755.360839 Eh
Sum of electronic and thermal Enthalpies -755.359894 Eh
Sum of electronic and thermal Free Energies -755.422314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1415 -0.2146 -0.1575 0.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9676 -117.2811 -111.5022 1.7810 -1.1085 0.7118

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