GENERAL INFO

Title: 000148369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 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: -1055.43421696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.3815 0.0002 0.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5549 -135.0278 -159.7948 -0.0038 -1.6347 -0.0387

JOB |

Energies

Energy Value Units
SCF Done: -1055.43422144 Eh
Zero-point correction 0.443148 Eh
Thermal correction to Energy 0.468278 Eh
Thermal correction to Enthalpy 0.469222 Eh
Thermal correction to Gibbs Free Energy 0.385288 Eh
Sum of electronic and zero-point Energies -1054.991073 Eh
Sum of electronic and thermal Energies -1054.965943 Eh
Sum of electronic and thermal Enthalpies -1054.964999 Eh
Sum of electronic and thermal Free Energies -1055.048934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.3815 -0.0003 0.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5264 -135.0589 -159.8243 0.0007 -1.2664 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License