GENERAL INFO

Title: 000047205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30517
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: -1036.30226843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1599 0.2487 2.7151 2.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8758 -135.4492 -145.5132 -2.5310 2.8390 -3.3912

JOB |

Energies

Energy Value Units
SCF Done: -1036.30214346 Eh
Zero-point correction 0.419534 Eh
Thermal correction to Energy 0.443243 Eh
Thermal correction to Enthalpy 0.444188 Eh
Thermal correction to Gibbs Free Energy 0.360969 Eh
Sum of electronic and zero-point Energies -1035.882610 Eh
Sum of electronic and thermal Energies -1035.858900 Eh
Sum of electronic and thermal Enthalpies -1035.857956 Eh
Sum of electronic and thermal Free Energies -1035.941175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2230 0.3849 2.6952 2.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5189 -133.8766 -146.7532 -3.9913 -0.5214 0.7087

Report data Creative Commons License
This HTML file Creative Commons License