GENERAL INFO

Title: 000176851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1109.04819297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2071 -0.3714 3.1656 3.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5491 -143.8490 -150.1643 0.4733 6.8721 7.7326

JOB |

Energies

Energy Value Units
SCF Done: -1109.04816037 Eh
Zero-point correction 0.375720 Eh
Thermal correction to Energy 0.400580 Eh
Thermal correction to Enthalpy 0.401525 Eh
Thermal correction to Gibbs Free Energy 0.316969 Eh
Sum of electronic and zero-point Energies -1108.672440 Eh
Sum of electronic and thermal Energies -1108.647580 Eh
Sum of electronic and thermal Enthalpies -1108.646636 Eh
Sum of electronic and thermal Free Energies -1108.731192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1685 1.2980 2.9394 3.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3980 -148.8796 -144.7745 -1.4760 -6.3287 -7.7833

Report data Creative Commons License
This HTML file Creative Commons License