GENERAL INFO

Title: 000113845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 4
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: -1303.11218431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0087 -0.8483 3.5833 4.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9953 -174.0553 -157.4686 -1.5899 -9.7006 18.9165

JOB |

Energies

Energy Value Units
SCF Done: -1303.11209924 Eh
Zero-point correction 0.487637 Eh
Thermal correction to Energy 0.517331 Eh
Thermal correction to Enthalpy 0.518276 Eh
Thermal correction to Gibbs Free Energy 0.423750 Eh
Sum of electronic and zero-point Energies -1302.624463 Eh
Sum of electronic and thermal Energies -1302.594768 Eh
Sum of electronic and thermal Enthalpies -1302.593824 Eh
Sum of electronic and thermal Free Energies -1302.688350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5624 -0.1272 4.0033 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4370 -166.7305 -162.5371 -0.7234 -8.7239 20.9502

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