GENERAL INFO

Title: 000050729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1001.84880619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1219 0.1634 -2.5170 3.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2396 -143.8093 -141.1408 -12.4331 1.4986 4.6820

JOB |

Energies

Energy Value Units
SCF Done: -1001.84874546 Eh
Zero-point correction 0.479363 Eh
Thermal correction to Energy 0.506182 Eh
Thermal correction to Enthalpy 0.507126 Eh
Thermal correction to Gibbs Free Energy 0.418208 Eh
Sum of electronic and zero-point Energies -1001.369383 Eh
Sum of electronic and thermal Energies -1001.342563 Eh
Sum of electronic and thermal Enthalpies -1001.341619 Eh
Sum of electronic and thermal Free Energies -1001.430538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0820 0.4512 2.5149 3.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0387 -146.5239 -140.9936 8.8337 0.8484 -5.1056

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