GENERAL INFO

Title: 000032078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1244.48978631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2860 2.7222 1.5849 4.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6178 -156.2782 -151.7114 2.1765 -7.2757 6.5533

JOB |

Energies

Energy Value Units
SCF Done: -1244.48976897 Eh
Zero-point correction 0.418946 Eh
Thermal correction to Energy 0.447002 Eh
Thermal correction to Enthalpy 0.447946 Eh
Thermal correction to Gibbs Free Energy 0.355762 Eh
Sum of electronic and zero-point Energies -1244.070823 Eh
Sum of electronic and thermal Energies -1244.042767 Eh
Sum of electronic and thermal Enthalpies -1244.041823 Eh
Sum of electronic and thermal Free Energies -1244.134007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3117 2.7225 -1.5305 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1763 -155.2079 -152.5679 -1.8482 -6.6436 -6.2473

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