GENERAL INFO

Title: 000183934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 1 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: -1283.43942092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1284 1.7100 -0.4329 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1120 -190.6564 -152.5966 -5.7637 -0.4747 2.6095

JOB |

Energies

Energy Value Units
SCF Done: -1283.43939221 Eh
Zero-point correction 0.427895 Eh
Thermal correction to Energy 0.456940 Eh
Thermal correction to Enthalpy 0.457884 Eh
Thermal correction to Gibbs Free Energy 0.362934 Eh
Sum of electronic and zero-point Energies -1283.011498 Eh
Sum of electronic and thermal Energies -1282.982453 Eh
Sum of electronic and thermal Enthalpies -1282.981508 Eh
Sum of electronic and thermal Free Energies -1283.076458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 -1.1166 1.5281 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3558 -178.4978 -165.2019 8.6705 -0.5626 17.1438

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