GENERAL INFO

Title: 000193148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1168.11025489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4983 -0.7865 0.5867 1.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0541 -140.6164 -156.3481 8.3357 1.2050 -3.5585

JOB |

Energies

Energy Value Units
SCF Done: -1168.11021899 Eh
Zero-point correction 0.395876 Eh
Thermal correction to Energy 0.418665 Eh
Thermal correction to Enthalpy 0.419610 Eh
Thermal correction to Gibbs Free Energy 0.344472 Eh
Sum of electronic and zero-point Energies -1167.714343 Eh
Sum of electronic and thermal Energies -1167.691554 Eh
Sum of electronic and thermal Enthalpies -1167.690609 Eh
Sum of electronic and thermal Free Energies -1167.765747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4747 0.7874 -0.6047 1.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6673 -141.2366 -156.1914 -8.3417 -0.9731 -3.8599

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