GENERAL INFO

Title: 000134996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -964.954100695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7615 -3.9672 3.4572 5.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7923 -143.1614 -141.8235 -17.4444 -19.7749 -10.5716

JOB |

Energies

Energy Value Units
SCF Done: -964.954049357 Eh
Zero-point correction 0.495297 Eh
Thermal correction to Energy 0.520571 Eh
Thermal correction to Enthalpy 0.521515 Eh
Thermal correction to Gibbs Free Energy 0.434628 Eh
Sum of electronic and zero-point Energies -964.458753 Eh
Sum of electronic and thermal Energies -964.433479 Eh
Sum of electronic and thermal Enthalpies -964.432535 Eh
Sum of electronic and thermal Free Energies -964.519421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7677 -3.3394 -4.0657 5.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6519 -146.7508 -139.1255 21.5992 -15.8702 8.8478

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