GENERAL INFO

Title: 000117114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1338.86073176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0052 -0.4237 0.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9369 -168.9237 -172.2869 -15.4900 0.1155 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1338.86071649 Eh
Zero-point correction 0.449090 Eh
Thermal correction to Energy 0.478951 Eh
Thermal correction to Enthalpy 0.479895 Eh
Thermal correction to Gibbs Free Energy 0.384523 Eh
Sum of electronic and zero-point Energies -1338.411626 Eh
Sum of electronic and thermal Energies -1338.381766 Eh
Sum of electronic and thermal Enthalpies -1338.380822 Eh
Sum of electronic and thermal Free Energies -1338.476193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0016 0.4238 0.4239

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8316 -168.0302 -172.3320 16.1981 0.0076 -0.0030

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