GENERAL INFO

Title: 000124800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1243.28640775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3626 4.5325 -2.3419 5.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3985 -156.7126 -154.7895 -11.1668 -2.0234 -6.3839

JOB |

Energies

Energy Value Units
SCF Done: -1243.28641799 Eh
Zero-point correction 0.402199 Eh
Thermal correction to Energy 0.424949 Eh
Thermal correction to Enthalpy 0.425893 Eh
Thermal correction to Gibbs Free Energy 0.352140 Eh
Sum of electronic and zero-point Energies -1242.884219 Eh
Sum of electronic and thermal Energies -1242.861469 Eh
Sum of electronic and thermal Enthalpies -1242.860525 Eh
Sum of electronic and thermal Free Energies -1242.934278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1842 4.5180 -2.4630 5.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3555 -157.3172 -154.6163 -10.7093 -1.4473 -6.4891

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