GENERAL INFO

Title: 000018376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1211.94388733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2496 -0.2284 0.4210 0.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6470 -164.2763 -161.4855 -3.2505 -4.0186 2.4061

JOB |

Energies

Energy Value Units
SCF Done: -1211.94385568 Eh
Zero-point correction 0.496149 Eh
Thermal correction to Energy 0.523753 Eh
Thermal correction to Enthalpy 0.524697 Eh
Thermal correction to Gibbs Free Energy 0.433234 Eh
Sum of electronic and zero-point Energies -1211.447706 Eh
Sum of electronic and thermal Energies -1211.420103 Eh
Sum of electronic and thermal Enthalpies -1211.419159 Eh
Sum of electronic and thermal Free Energies -1211.510622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2749 0.2154 0.4115 0.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9693 -163.4626 -161.0888 -4.0660 3.8338 -2.8185

Report data Creative Commons License
This HTML file Creative Commons License