GENERAL INFO

Title: 000144767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1148.28088768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0700 -0.8812 -0.6042 4.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1368 -154.8474 -150.5193 19.0365 24.8083 3.1719

JOB |

Energies

Energy Value Units
SCF Done: -1148.28085983 Eh
Zero-point correction 0.402683 Eh
Thermal correction to Energy 0.429280 Eh
Thermal correction to Enthalpy 0.430224 Eh
Thermal correction to Gibbs Free Energy 0.338448 Eh
Sum of electronic and zero-point Energies -1147.878177 Eh
Sum of electronic and thermal Energies -1147.851580 Eh
Sum of electronic and thermal Enthalpies -1147.850636 Eh
Sum of electronic and thermal Free Energies -1147.942412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1102 -0.8707 -0.2334 4.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1631 -147.0624 -156.2818 -31.3877 -2.8639 0.5068

Report data Creative Commons License
This HTML file Creative Commons License