GENERAL INFO

Title: 000184354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 O 3
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: -1263.56882730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2100 2.4045 -1.9080 3.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9942 -189.7298 -155.8214 0.2739 -8.8468 -1.1915

JOB |

Energies

Energy Value Units
SCF Done: -1263.56878365 Eh
Zero-point correction 0.440459 Eh
Thermal correction to Energy 0.469480 Eh
Thermal correction to Enthalpy 0.470424 Eh
Thermal correction to Gibbs Free Energy 0.376470 Eh
Sum of electronic and zero-point Energies -1263.128325 Eh
Sum of electronic and thermal Energies -1263.099304 Eh
Sum of electronic and thermal Enthalpies -1263.098359 Eh
Sum of electronic and thermal Free Energies -1263.192314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4544 -1.3171 2.7433 3.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0826 -184.8924 -164.8544 5.7019 8.0139 11.0927

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