GENERAL INFO

Title: 000178873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 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: -1428.82834585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9126 1.5339 -0.5814 7.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0705 -168.1199 -175.6368 23.3876 -19.4217 -5.2577

JOB |

Energies

Energy Value Units
SCF Done: -1428.82832159 Eh
Zero-point correction 0.418483 Eh
Thermal correction to Energy 0.447960 Eh
Thermal correction to Enthalpy 0.448904 Eh
Thermal correction to Gibbs Free Energy 0.353957 Eh
Sum of electronic and zero-point Energies -1428.409838 Eh
Sum of electronic and thermal Energies -1428.380362 Eh
Sum of electronic and thermal Enthalpies -1428.379417 Eh
Sum of electronic and thermal Free Energies -1428.474364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5183 2.7888 -0.4494 7.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2994 -173.6095 -178.4683 19.9129 -11.1041 -0.2474

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