GENERAL INFO

Title: 000145448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2
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: -809.858960612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0350 0.0010 0.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3016 -118.7115 -121.7985 -0.0180 0.0491 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -809.858955669 Eh
Zero-point correction 0.407645 Eh
Thermal correction to Energy 0.422867 Eh
Thermal correction to Enthalpy 0.423812 Eh
Thermal correction to Gibbs Free Energy 0.364879 Eh
Sum of electronic and zero-point Energies -809.451311 Eh
Sum of electronic and thermal Energies -809.436088 Eh
Sum of electronic and thermal Enthalpies -809.435144 Eh
Sum of electronic and thermal Free Energies -809.494077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0011 -0.0350 0.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3025 -121.7972 -118.7124 0.1099 0.0126 0.0244

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