GENERAL INFO

Title: 000003592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1919
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: -1243.30124235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4808 -0.3004 0.0184 1.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2253 -137.3549 -156.4941 1.1423 10.6368 -3.3224

JOB |

Energies

Energy Value Units
SCF Done: -1243.30125193 Eh
Zero-point correction 0.400022 Eh
Thermal correction to Energy 0.423489 Eh
Thermal correction to Enthalpy 0.424433 Eh
Thermal correction to Gibbs Free Energy 0.347633 Eh
Sum of electronic and zero-point Energies -1242.901230 Eh
Sum of electronic and thermal Energies -1242.877763 Eh
Sum of electronic and thermal Enthalpies -1242.876819 Eh
Sum of electronic and thermal Free Energies -1242.953619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4741 -0.3299 0.0336 1.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5582 -137.2074 -156.3255 1.1915 10.6561 -2.9626

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