GENERAL INFO

Title: 000262654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3O
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: -1169.80552242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0091 -3.0389 2.0304 3.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2230 -174.6024 -163.1631 1.0700 1.9031 -5.2014

JOB |

Energies

Energy Value Units
SCF Done: -1169.80541987 Eh
Zero-point correction 0.475706 Eh
Thermal correction to Energy 0.503887 Eh
Thermal correction to Enthalpy 0.504831 Eh
Thermal correction to Gibbs Free Energy 0.414267 Eh
Sum of electronic and zero-point Energies -1169.329714 Eh
Sum of electronic and thermal Energies -1169.301533 Eh
Sum of electronic and thermal Enthalpies -1169.300589 Eh
Sum of electronic and thermal Free Energies -1169.391153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -3.6503 0.1855 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1910 -166.5672 -172.2905 -0.0047 0.0087 7.3306

Report data Creative Commons License
This HTML file Creative Commons License