GENERAL INFO

Title: 000103683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.18534664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0100 -1.7551 0.5737 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9462 -138.5636 -149.1518 2.8255 5.5884 0.5314

JOB |

Energies

Energy Value Units
SCF Done: -1094.18530685 Eh
Zero-point correction 0.414663 Eh
Thermal correction to Energy 0.437831 Eh
Thermal correction to Enthalpy 0.438775 Eh
Thermal correction to Gibbs Free Energy 0.359735 Eh
Sum of electronic and zero-point Energies -1093.770644 Eh
Sum of electronic and thermal Energies -1093.747476 Eh
Sum of electronic and thermal Enthalpies -1093.746532 Eh
Sum of electronic and thermal Free Energies -1093.825572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9180 -1.9070 -0.5611 3.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1219 -139.0230 -149.0885 -3.2297 5.6112 -0.3298

Report data Creative Commons License
This HTML file Creative Commons License