GENERAL INFO

Title: 000060452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1074.33028860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7045 -0.3070 -1.1627 2.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7167 -141.6410 -147.0751 0.5402 -1.9643 3.6607

JOB |

Energies

Energy Value Units
SCF Done: -1074.33022951 Eh
Zero-point correction 0.427591 Eh
Thermal correction to Energy 0.450726 Eh
Thermal correction to Enthalpy 0.451670 Eh
Thermal correction to Gibbs Free Energy 0.372503 Eh
Sum of electronic and zero-point Energies -1073.902639 Eh
Sum of electronic and thermal Energies -1073.879504 Eh
Sum of electronic and thermal Enthalpies -1073.878560 Eh
Sum of electronic and thermal Free Energies -1073.957727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6985 -0.2953 1.1744 2.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3310 -141.4153 -147.2435 -0.1661 -1.8490 -3.5444

Report data Creative Commons License
This HTML file Creative Commons License