GENERAL INFO

Title: 000124012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 3
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: -1110.18593581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 2.2997 1.7995 3.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3928 -136.0069 -157.0626 -17.9804 5.4605 4.3231

JOB |

Energies

Energy Value Units
SCF Done: -1110.18590180 Eh
Zero-point correction 0.402794 Eh
Thermal correction to Energy 0.424736 Eh
Thermal correction to Enthalpy 0.425680 Eh
Thermal correction to Gibbs Free Energy 0.351903 Eh
Sum of electronic and zero-point Energies -1109.783108 Eh
Sum of electronic and thermal Energies -1109.761166 Eh
Sum of electronic and thermal Enthalpies -1109.760222 Eh
Sum of electronic and thermal Free Energies -1109.833998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6511 -2.2165 -1.9279 3.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1584 -138.1608 -156.4820 18.0814 -3.9658 5.6268

Report data Creative Commons License
This HTML file Creative Commons License