GENERAL INFO

Title: 000264546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO4
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: -1169.37419313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4369 -0.9956 2.5062 3.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5873 -151.7251 -150.0202 6.6687 -4.2817 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1169.37427678 Eh
Zero-point correction 0.417146 Eh
Thermal correction to Energy 0.442635 Eh
Thermal correction to Enthalpy 0.443579 Eh
Thermal correction to Gibbs Free Energy 0.360378 Eh
Sum of electronic and zero-point Energies -1168.957131 Eh
Sum of electronic and thermal Energies -1168.931642 Eh
Sum of electronic and thermal Enthalpies -1168.930698 Eh
Sum of electronic and thermal Free Energies -1169.013899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 -1.3151 -2.6511 3.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8478 -153.0975 -151.4551 -5.5132 -1.2237 -1.6393

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