GENERAL INFO

Title: 000079478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 N 3
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: -868.715594562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 1.8781 -0.0140 1.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4557 -134.8426 -134.7088 0.0664 -0.9601 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -868.715593485 Eh
Zero-point correction 0.481969 Eh
Thermal correction to Energy 0.506689 Eh
Thermal correction to Enthalpy 0.507633 Eh
Thermal correction to Gibbs Free Energy 0.424989 Eh
Sum of electronic and zero-point Energies -868.233624 Eh
Sum of electronic and thermal Energies -868.208905 Eh
Sum of electronic and thermal Enthalpies -868.207960 Eh
Sum of electronic and thermal Free Energies -868.290604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -1.8781 0.0028 1.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4383 -134.9984 -134.7263 -0.0009 0.7874 0.0042

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