GENERAL INFO

Title: 000157076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95222
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: -1243.27501398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8769 0.7488 -0.5093 3.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6987 -160.1662 -148.7893 5.2418 0.8696 3.4388

JOB |

Energies

Energy Value Units
SCF Done: -1243.27499260 Eh
Zero-point correction 0.399263 Eh
Thermal correction to Energy 0.424982 Eh
Thermal correction to Enthalpy 0.425926 Eh
Thermal correction to Gibbs Free Energy 0.343960 Eh
Sum of electronic and zero-point Energies -1242.875729 Eh
Sum of electronic and thermal Energies -1242.850011 Eh
Sum of electronic and thermal Enthalpies -1242.849066 Eh
Sum of electronic and thermal Free Energies -1242.931032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8900 -0.6946 0.4844 3.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4329 -159.5723 -149.4501 -5.0086 -0.4132 4.5135

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