GENERAL INFO

Title: 000163839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 3 O 2
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: -1245.00882941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9008 -4.9473 0.6004 6.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3907 -163.3760 -178.3116 28.6446 -4.0580 -2.4467

JOB |

Energies

Energy Value Units
SCF Done: -1245.00870144 Eh
Zero-point correction 0.483555 Eh
Thermal correction to Energy 0.509691 Eh
Thermal correction to Enthalpy 0.510635 Eh
Thermal correction to Gibbs Free Energy 0.425793 Eh
Sum of electronic and zero-point Energies -1244.525146 Eh
Sum of electronic and thermal Energies -1244.499010 Eh
Sum of electronic and thermal Enthalpies -1244.498066 Eh
Sum of electronic and thermal Free Energies -1244.582909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9452 -4.9387 -0.0851 6.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9200 -162.8096 -178.7011 28.9280 -0.1967 -0.1183

Report data Creative Commons License
This HTML file Creative Commons License