GENERAL INFO

Title: 000102639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1036.30165226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2904 -0.0750 2.5695 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2417 -139.9142 -138.2567 4.1278 0.0105 -6.1846

JOB |

Energies

Energy Value Units
SCF Done: -1036.30146115 Eh
Zero-point correction 0.423249 Eh
Thermal correction to Energy 0.445721 Eh
Thermal correction to Enthalpy 0.446665 Eh
Thermal correction to Gibbs Free Energy 0.371214 Eh
Sum of electronic and zero-point Energies -1035.878212 Eh
Sum of electronic and thermal Energies -1035.855740 Eh
Sum of electronic and thermal Enthalpies -1035.854796 Eh
Sum of electronic and thermal Free Energies -1035.930247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1452 -0.1569 2.7934 5.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1889 -139.8549 -137.9251 4.3688 0.0450 5.6949

Report data Creative Commons License
This HTML file Creative Commons License