GENERAL INFO

Title: 000203381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.103798030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5213 0.2940 1.0739 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6651 -138.1654 -135.6206 9.9254 -3.3910 -5.6036

JOB |

Energies

Energy Value Units
SCF Done: -945.103754647 Eh
Zero-point correction 0.427575 Eh
Thermal correction to Energy 0.450160 Eh
Thermal correction to Enthalpy 0.451104 Eh
Thermal correction to Gibbs Free Energy 0.371904 Eh
Sum of electronic and zero-point Energies -944.676180 Eh
Sum of electronic and thermal Energies -944.653595 Eh
Sum of electronic and thermal Enthalpies -944.652651 Eh
Sum of electronic and thermal Free Energies -944.731851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4081 0.7309 1.0182 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7766 -142.8636 -133.4339 6.4324 -5.9211 -4.0481

Report data Creative Commons License
This HTML file Creative Commons License