GENERAL INFO

Title: 000189700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 5
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: -1242.05188126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5966 0.6589 -0.3698 0.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3624 -145.1879 -147.2366 -4.6869 1.6406 -2.6337

JOB |

Energies

Energy Value Units
SCF Done: -1242.05180454 Eh
Zero-point correction 0.377866 Eh
Thermal correction to Energy 0.401077 Eh
Thermal correction to Enthalpy 0.402021 Eh
Thermal correction to Gibbs Free Energy 0.326904 Eh
Sum of electronic and zero-point Energies -1241.673938 Eh
Sum of electronic and thermal Energies -1241.650727 Eh
Sum of electronic and thermal Enthalpies -1241.649783 Eh
Sum of electronic and thermal Free Energies -1241.724901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5543 -0.7074 0.3434 0.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7442 -145.6772 -147.3958 5.4216 -1.5686 -2.4845

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