GENERAL INFO

Title: 000064854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1378.22701926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1070 -0.0689 -1.7227 4.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8839 -161.9928 -178.7079 3.7465 4.2411 -16.7142

JOB |

Energies

Energy Value Units
SCF Done: -1378.22709114 Eh
Zero-point correction 0.493004 Eh
Thermal correction to Energy 0.523814 Eh
Thermal correction to Enthalpy 0.524758 Eh
Thermal correction to Gibbs Free Energy 0.427145 Eh
Sum of electronic and zero-point Energies -1377.734087 Eh
Sum of electronic and thermal Energies -1377.703277 Eh
Sum of electronic and thermal Enthalpies -1377.702333 Eh
Sum of electronic and thermal Free Energies -1377.799946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0791 0.4184 1.7386 4.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3382 -168.9844 -172.0434 -4.2466 -3.9473 -18.7076

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