GENERAL INFO

Title: 000107137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 1
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: -868.956117570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2215 -0.9764 0.6461 1.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6206 -126.4005 -122.0154 -9.6251 6.2567 -3.8182

JOB |

Energies

Energy Value Units
SCF Done: -868.956101919 Eh
Zero-point correction 0.417218 Eh
Thermal correction to Energy 0.437544 Eh
Thermal correction to Enthalpy 0.438488 Eh
Thermal correction to Gibbs Free Energy 0.368957 Eh
Sum of electronic and zero-point Energies -868.538884 Eh
Sum of electronic and thermal Energies -868.518558 Eh
Sum of electronic and thermal Enthalpies -868.517614 Eh
Sum of electronic and thermal Free Energies -868.587145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 0.9842 -0.6445 1.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9967 -126.8940 -122.3327 9.8198 -6.4294 -3.4560

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