GENERAL INFO

Title: 000101300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 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: -1128.86740078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 0.6039 -0.3494 0.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6816 -135.4119 -143.5630 -6.4810 1.9462 -1.5212

JOB |

Energies

Energy Value Units
SCF Done: -1128.86743817 Eh
Zero-point correction 0.368352 Eh
Thermal correction to Energy 0.390693 Eh
Thermal correction to Enthalpy 0.391637 Eh
Thermal correction to Gibbs Free Energy 0.317674 Eh
Sum of electronic and zero-point Energies -1128.499086 Eh
Sum of electronic and thermal Energies -1128.476746 Eh
Sum of electronic and thermal Enthalpies -1128.475801 Eh
Sum of electronic and thermal Free Energies -1128.549764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0729 -0.6148 0.3390 0.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9577 -136.1359 -143.6350 6.2956 -1.8995 -1.2303

Report data Creative Commons License
This HTML file Creative Commons License