GENERAL INFO

Title: 000091122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1057.31423907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9393 2.1816 -1.2589 3.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8740 -128.4915 -139.7921 0.2548 7.2820 -3.3649

JOB |

Energies

Energy Value Units
SCF Done: -1057.31417272 Eh
Zero-point correction 0.425781 Eh
Thermal correction to Energy 0.450553 Eh
Thermal correction to Enthalpy 0.451497 Eh
Thermal correction to Gibbs Free Energy 0.368636 Eh
Sum of electronic and zero-point Energies -1056.888392 Eh
Sum of electronic and thermal Energies -1056.863620 Eh
Sum of electronic and thermal Enthalpies -1056.862676 Eh
Sum of electronic and thermal Free Energies -1056.945536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9752 2.0003 -1.4591 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9138 -129.5576 -139.1772 1.1887 7.0773 -4.2220

Report data Creative Commons License
This HTML file Creative Commons License