GENERAL INFO

Title: 000187708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 N 2 O 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: -963.770775147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3388 2.9241 -0.5049 5.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4812 -148.8914 -141.1490 -7.2564 13.2397 10.7606

JOB |

Energies

Energy Value Units
SCF Done: -963.770671152 Eh
Zero-point correction 0.471018 Eh
Thermal correction to Energy 0.497286 Eh
Thermal correction to Enthalpy 0.498230 Eh
Thermal correction to Gibbs Free Energy 0.409527 Eh
Sum of electronic and zero-point Energies -963.299653 Eh
Sum of electronic and thermal Energies -963.273385 Eh
Sum of electronic and thermal Enthalpies -963.272441 Eh
Sum of electronic and thermal Free Energies -963.361145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4128 -1.8224 2.1995 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6746 -151.1990 -137.3423 -15.1334 0.0147 7.9200

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