GENERAL INFO

Title: 000172804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -924.446762784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3386 -2.8733 0.6784 4.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7400 -144.2901 -129.1683 -10.2779 1.2746 -7.6142

JOB |

Energies

Energy Value Units
SCF Done: -924.446715898 Eh
Zero-point correction 0.441453 Eh
Thermal correction to Energy 0.466756 Eh
Thermal correction to Enthalpy 0.467701 Eh
Thermal correction to Gibbs Free Energy 0.385098 Eh
Sum of electronic and zero-point Energies -924.005262 Eh
Sum of electronic and thermal Energies -923.979960 Eh
Sum of electronic and thermal Enthalpies -923.979015 Eh
Sum of electronic and thermal Free Energies -924.061618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4701 -2.0001 1.9539 4.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7739 -146.7047 -126.2705 -8.8847 7.9873 3.4244

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