GENERAL INFO

Title: 000040447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 N 1
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: -872.358174996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1549 -0.2652 -0.4540 0.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7161 -135.7524 -132.1081 4.7750 -0.7422 -0.9373

JOB |

Energies

Energy Value Units
SCF Done: -872.358115663 Eh
Zero-point correction 0.472633 Eh
Thermal correction to Energy 0.492168 Eh
Thermal correction to Enthalpy 0.493112 Eh
Thermal correction to Gibbs Free Energy 0.424820 Eh
Sum of electronic and zero-point Energies -871.885482 Eh
Sum of electronic and thermal Energies -871.865948 Eh
Sum of electronic and thermal Enthalpies -871.865004 Eh
Sum of electronic and thermal Free Energies -871.933295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1741 0.2448 -0.4577 0.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3475 -135.0135 -132.1458 4.9914 0.6138 0.9785

Report data Creative Commons License
This HTML file Creative Commons License