GENERAL INFO

Title: 000015169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12649
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: -1243.29678449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0806 -0.6881 -0.6449 7.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1759 -155.6602 -155.2399 8.8265 -0.5461 7.7817

JOB |

Energies

Energy Value Units
SCF Done: -1243.29663675 Eh
Zero-point correction 0.400069 Eh
Thermal correction to Energy 0.424065 Eh
Thermal correction to Enthalpy 0.425009 Eh
Thermal correction to Gibbs Free Energy 0.346762 Eh
Sum of electronic and zero-point Energies -1242.896567 Eh
Sum of electronic and thermal Energies -1242.872572 Eh
Sum of electronic and thermal Enthalpies -1242.871628 Eh
Sum of electronic and thermal Free Energies -1242.949875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1206 -0.4674 -0.3172 7.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2351 -155.6428 -153.0059 6.5021 1.1647 -7.8328

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