GENERAL INFO

Title: 000035948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24122
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: -1244.43118996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 -0.3641 -2.4570 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2283 -148.1244 -157.2137 7.7191 -5.3806 -0.5566

JOB |

Energies

Energy Value Units
SCF Done: -1244.43107970 Eh
Zero-point correction 0.421522 Eh
Thermal correction to Energy 0.447726 Eh
Thermal correction to Enthalpy 0.448671 Eh
Thermal correction to Gibbs Free Energy 0.361873 Eh
Sum of electronic and zero-point Energies -1244.009558 Eh
Sum of electronic and thermal Energies -1243.983353 Eh
Sum of electronic and thermal Enthalpies -1243.982409 Eh
Sum of electronic and thermal Free Energies -1244.069207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3863 -1.4017 2.0725 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7394 -150.3043 -154.9543 -4.9789 -7.5672 3.9355

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