GENERAL INFO

Title: 000030641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.56337610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7115 0.6313 1.1473 2.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3927 -146.2571 -150.2631 -1.2079 3.2299 3.0617

JOB |

Energies

Energy Value Units
SCF Done: -1097.56327237 Eh
Zero-point correction 0.467263 Eh
Thermal correction to Energy 0.491095 Eh
Thermal correction to Enthalpy 0.492040 Eh
Thermal correction to Gibbs Free Energy 0.411518 Eh
Sum of electronic and zero-point Energies -1097.096009 Eh
Sum of electronic and thermal Energies -1097.072177 Eh
Sum of electronic and thermal Enthalpies -1097.071233 Eh
Sum of electronic and thermal Free Energies -1097.151755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6839 -0.4736 -1.2602 2.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4392 -147.3085 -149.2521 1.4636 -3.4114 3.4527

Report data Creative Commons License
This HTML file Creative Commons License