GENERAL INFO

Title: 000111188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1000.99107745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7938 4.3173 -0.0031 11.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7741 -118.5259 -133.7555 -9.5650 -10.6551 7.6012

JOB |

Energies

Energy Value Units
SCF Done: -1000.99103625 Eh
Zero-point correction 0.472596 Eh
Thermal correction to Energy 0.496638 Eh
Thermal correction to Enthalpy 0.497582 Eh
Thermal correction to Gibbs Free Energy 0.419454 Eh
Sum of electronic and zero-point Energies -1000.518440 Eh
Sum of electronic and thermal Energies -1000.494399 Eh
Sum of electronic and thermal Enthalpies -1000.493454 Eh
Sum of electronic and thermal Free Energies -1000.571582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7849 -3.7144 -0.3809 11.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6568 -119.8308 -133.5870 -7.4329 9.2685 -7.4338

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