GENERAL INFO

Title: 000005009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1019.03581120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1862 2.4039 -0.5185 2.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2045 -137.6155 -141.1229 16.7992 1.7476 -4.5563

JOB |

Energies

Energy Value Units
SCF Done: -1019.03574294 Eh
Zero-point correction 0.411384 Eh
Thermal correction to Energy 0.433053 Eh
Thermal correction to Enthalpy 0.433997 Eh
Thermal correction to Gibbs Free Energy 0.359994 Eh
Sum of electronic and zero-point Energies -1018.624359 Eh
Sum of electronic and thermal Energies -1018.602690 Eh
Sum of electronic and thermal Enthalpies -1018.601746 Eh
Sum of electronic and thermal Free Energies -1018.675749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9870 2.5393 0.1877 2.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1130 -133.9787 -141.8125 -16.3305 4.0340 3.0310

Report data Creative Commons License
This HTML file Creative Commons License