GENERAL INFO

Title: 000293695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO3
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: -1095.37865520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 1.2563 1.6307 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5488 -139.9146 -148.6982 9.4920 -2.7149 1.6772

JOB |

Energies

Energy Value Units
SCF Done: -1095.37866102 Eh
Zero-point correction 0.438094 Eh
Thermal correction to Energy 0.461523 Eh
Thermal correction to Enthalpy 0.462467 Eh
Thermal correction to Gibbs Free Energy 0.383908 Eh
Sum of electronic and zero-point Energies -1094.940567 Eh
Sum of electronic and thermal Energies -1094.917138 Eh
Sum of electronic and thermal Enthalpies -1094.916194 Eh
Sum of electronic and thermal Free Energies -1094.994753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -1.2185 1.6590 2.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7820 -139.8522 -148.7414 9.5709 2.6172 -1.7394

Report data Creative Commons License
This HTML file Creative Commons License