GENERAL INFO

Title: 000115646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 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: -999.216140757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -3.9057 2.1801 4.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1374 -139.2154 -140.3048 3.7415 -1.3836 1.1185

JOB |

Energies

Energy Value Units
SCF Done: -999.216074246 Eh
Zero-point correction 0.421789 Eh
Thermal correction to Energy 0.445096 Eh
Thermal correction to Enthalpy 0.446040 Eh
Thermal correction to Gibbs Free Energy 0.364802 Eh
Sum of electronic and zero-point Energies -998.794285 Eh
Sum of electronic and thermal Energies -998.770978 Eh
Sum of electronic and thermal Enthalpies -998.770034 Eh
Sum of electronic and thermal Free Energies -998.851272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 -4.2328 1.4287 4.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8838 -139.8146 -139.9545 2.6431 -0.1795 1.3977

Report data Creative Commons License
This HTML file Creative Commons License