GENERAL INFO

Title: 000004634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 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: -1135.76902162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5539 -0.8561 -2.9814 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6078 -147.2662 -165.0484 -7.1781 7.7904 -1.2581

JOB |

Energies

Energy Value Units
SCF Done: -1135.76868986 Eh
Zero-point correction 0.482384 Eh
Thermal correction to Energy 0.508763 Eh
Thermal correction to Enthalpy 0.509707 Eh
Thermal correction to Gibbs Free Energy 0.424275 Eh
Sum of electronic and zero-point Energies -1135.286305 Eh
Sum of electronic and thermal Energies -1135.259927 Eh
Sum of electronic and thermal Enthalpies -1135.258983 Eh
Sum of electronic and thermal Free Energies -1135.344415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7309 2.0739 2.2563 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7194 -153.2253 -162.4681 -0.5237 -8.7798 -6.2307

Report data Creative Commons License
This HTML file Creative Commons License