GENERAL INFO

Title: 000232872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
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: -1244.52016005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5157 -3.6572 1.5479 4.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3796 -153.6033 -145.2750 4.7537 8.2065 -1.8345

JOB |

Energies

Energy Value Units
SCF Done: -1244.52013360 Eh
Zero-point correction 0.419880 Eh
Thermal correction to Energy 0.446594 Eh
Thermal correction to Enthalpy 0.447538 Eh
Thermal correction to Gibbs Free Energy 0.358496 Eh
Sum of electronic and zero-point Energies -1244.100254 Eh
Sum of electronic and thermal Energies -1244.073540 Eh
Sum of electronic and thermal Enthalpies -1244.072596 Eh
Sum of electronic and thermal Free Energies -1244.161638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 1.6562 3.6255 4.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6040 -151.2618 -146.3303 7.3476 -0.7465 -6.0492

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