GENERAL INFO

Title: 000017915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11560
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: -1211.94747984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9036 -0.3276 -0.5686 1.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4982 -164.7598 -161.7968 0.9891 -5.5577 -3.4276

JOB |

Energies

Energy Value Units
SCF Done: -1211.94730309 Eh
Zero-point correction 0.496880 Eh
Thermal correction to Energy 0.524064 Eh
Thermal correction to Enthalpy 0.525009 Eh
Thermal correction to Gibbs Free Energy 0.436891 Eh
Sum of electronic and zero-point Energies -1211.450423 Eh
Sum of electronic and thermal Energies -1211.423239 Eh
Sum of electronic and thermal Enthalpies -1211.422295 Eh
Sum of electronic and thermal Free Energies -1211.510412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8992 0.2215 0.6228 1.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5281 -163.9635 -161.9786 -2.0513 5.3691 -3.9978

Report data Creative Commons License
This HTML file Creative Commons License