GENERAL INFO

Title: 000020683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.78317451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2747 -2.8219 2.6163 4.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1800 -143.0113 -139.8035 -6.0811 1.1781 -2.5303

JOB |

Energies

Energy Value Units
SCF Done: -1075.78304170 Eh
Zero-point correction 0.459877 Eh
Thermal correction to Energy 0.487470 Eh
Thermal correction to Enthalpy 0.488414 Eh
Thermal correction to Gibbs Free Energy 0.397253 Eh
Sum of electronic and zero-point Energies -1075.323165 Eh
Sum of electronic and thermal Energies -1075.295572 Eh
Sum of electronic and thermal Enthalpies -1075.294628 Eh
Sum of electronic and thermal Free Energies -1075.385788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5322 3.7354 0.3651 4.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6239 -139.6074 -143.4932 -6.0864 2.6960 1.9498

Report data Creative Commons License
This HTML file Creative Commons License