GENERAL INFO

Title: 000260299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O3
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: -1150.64355996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4920 1.8774 1.9967 2.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3051 -157.7214 -147.4304 -11.9786 -3.4035 4.0047

JOB |

Energies

Energy Value Units
SCF Done: -1150.64375226 Eh
Zero-point correction 0.452641 Eh
Thermal correction to Energy 0.478028 Eh
Thermal correction to Enthalpy 0.478972 Eh
Thermal correction to Gibbs Free Energy 0.394164 Eh
Sum of electronic and zero-point Energies -1150.191112 Eh
Sum of electronic and thermal Energies -1150.165725 Eh
Sum of electronic and thermal Enthalpies -1150.164780 Eh
Sum of electronic and thermal Free Energies -1150.249589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3073 -2.1480 1.7448 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6902 -157.6156 -148.8165 -12.6446 2.4571 -4.7607

Report data Creative Commons License
This HTML file Creative Commons License