GENERAL INFO

Title: 000068860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1301.86300010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3567 -8.3095 -2.4112 9.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5108 -191.4170 -169.5178 -9.3575 -14.6190 -4.3974

JOB |

Energies

Energy Value Units
SCF Done: -1301.86291037 Eh
Zero-point correction 0.463209 Eh
Thermal correction to Energy 0.492982 Eh
Thermal correction to Enthalpy 0.493926 Eh
Thermal correction to Gibbs Free Energy 0.399648 Eh
Sum of electronic and zero-point Energies -1301.399701 Eh
Sum of electronic and thermal Energies -1301.369928 Eh
Sum of electronic and thermal Enthalpies -1301.368984 Eh
Sum of electronic and thermal Free Energies -1301.463262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4349 -3.5579 1.5258 9.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4283 -168.4368 -166.1276 13.1427 -11.0144 -8.9522

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