GENERAL INFO

Title: 000111097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1300.68002205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5352 3.0153 2.1218 5.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9883 -189.8572 -160.2779 8.7408 -5.2102 -1.2792

JOB |

Energies

Energy Value Units
SCF Done: -1300.68001001 Eh
Zero-point correction 0.452094 Eh
Thermal correction to Energy 0.475719 Eh
Thermal correction to Enthalpy 0.476663 Eh
Thermal correction to Gibbs Free Energy 0.401140 Eh
Sum of electronic and zero-point Energies -1300.227916 Eh
Sum of electronic and thermal Energies -1300.204291 Eh
Sum of electronic and thermal Enthalpies -1300.203347 Eh
Sum of electronic and thermal Free Energies -1300.278870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4967 -2.9891 -2.2209 5.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6549 -189.9722 -160.3456 -8.3422 5.0781 -2.1357

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