GENERAL INFO

Title: 000045968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -997.428233746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5396 4.1999 0.1104 17.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
7.1521 -111.3263 -133.6449 12.5275 -5.5481 5.9098

JOB |

Energies

Energy Value Units
SCF Done: -997.428237281 Eh
Zero-point correction 0.405008 Eh
Thermal correction to Energy 0.428142 Eh
Thermal correction to Enthalpy 0.429086 Eh
Thermal correction to Gibbs Free Energy 0.351705 Eh
Sum of electronic and zero-point Energies -997.023229 Eh
Sum of electronic and thermal Energies -997.000095 Eh
Sum of electronic and thermal Enthalpies -996.999151 Eh
Sum of electronic and thermal Free Energies -997.076533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7591 -3.4302 0.0526 16.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
1.5178 -110.1940 -135.6200 3.7983 0.2468 -0.0559

Report data Creative Commons License
This HTML file Creative Commons License