GENERAL INFO

Title: 000134160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1356.09528301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7510 2.6149 2.1105 4.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4369 -152.7608 -188.1583 -16.3834 8.3510 -3.7254

JOB |

Energies

Energy Value Units
SCF Done: -1356.09521077 Eh
Zero-point correction 0.466145 Eh
Thermal correction to Energy 0.492794 Eh
Thermal correction to Enthalpy 0.493738 Eh
Thermal correction to Gibbs Free Energy 0.407307 Eh
Sum of electronic and zero-point Energies -1355.629065 Eh
Sum of electronic and thermal Energies -1355.602417 Eh
Sum of electronic and thermal Enthalpies -1355.601473 Eh
Sum of electronic and thermal Free Energies -1355.687904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7033 3.2337 -2.3445 4.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4656 -164.1024 -187.1798 18.3352 9.9025 1.5042

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