GENERAL INFO

Title: 000063952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 4
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: -1223.46359100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0513 -1.3027 1.2803 5.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1004 -139.3094 -151.2437 -23.9607 15.7767 -0.5991

JOB |

Energies

Energy Value Units
SCF Done: -1223.46343978 Eh
Zero-point correction 0.412035 Eh
Thermal correction to Energy 0.436729 Eh
Thermal correction to Enthalpy 0.437673 Eh
Thermal correction to Gibbs Free Energy 0.355786 Eh
Sum of electronic and zero-point Energies -1223.051405 Eh
Sum of electronic and thermal Energies -1223.026711 Eh
Sum of electronic and thermal Enthalpies -1223.025767 Eh
Sum of electronic and thermal Free Energies -1223.107654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0693 0.9940 1.4763 5.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5487 -139.6711 -150.4059 -20.1461 -19.8474 3.0013

Report data Creative Commons License
This HTML file Creative Commons License