GENERAL INFO

Title: 000064218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.718754113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6183 3.4180 -2.4237 10.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0403 -115.1589 -115.7835 -13.5169 -2.0847 -3.2982

JOB |

Energies

Energy Value Units
SCF Done: -923.718887476 Eh
Zero-point correction 0.446489 Eh
Thermal correction to Energy 0.465232 Eh
Thermal correction to Enthalpy 0.466176 Eh
Thermal correction to Gibbs Free Energy 0.400076 Eh
Sum of electronic and zero-point Energies -923.272399 Eh
Sum of electronic and thermal Energies -923.253655 Eh
Sum of electronic and thermal Enthalpies -923.252711 Eh
Sum of electronic and thermal Free Energies -923.318812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1603 -4.3936 -0.2446 10.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5754 -111.9338 -118.8830 -10.1397 8.4648 1.1091

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