GENERAL INFO

Title: 000192015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 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: -1354.90513468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1714 -0.8054 0.2134 0.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6908 -149.8109 -161.9559 1.8598 -9.2381 15.5372

JOB |

Energies

Energy Value Units
SCF Done: -1354.90510622 Eh
Zero-point correction 0.440777 Eh
Thermal correction to Energy 0.470155 Eh
Thermal correction to Enthalpy 0.471099 Eh
Thermal correction to Gibbs Free Energy 0.377527 Eh
Sum of electronic and zero-point Energies -1354.464329 Eh
Sum of electronic and thermal Energies -1354.434951 Eh
Sum of electronic and thermal Enthalpies -1354.434007 Eh
Sum of electronic and thermal Free Energies -1354.527579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 0.7873 0.3046 0.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7165 -146.6624 -165.0188 2.7377 8.0018 -14.4501

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