GENERAL INFO

Title: 000078608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53215
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: -1338.82447175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.5193 0.0080 0.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6171 -170.5890 -181.8440 -0.1041 -7.5080 -0.2647

JOB |

Energies

Energy Value Units
SCF Done: -1338.82447378 Eh
Zero-point correction 0.450163 Eh
Thermal correction to Energy 0.479255 Eh
Thermal correction to Enthalpy 0.480199 Eh
Thermal correction to Gibbs Free Energy 0.387413 Eh
Sum of electronic and zero-point Energies -1338.374310 Eh
Sum of electronic and thermal Energies -1338.345219 Eh
Sum of electronic and thermal Enthalpies -1338.344275 Eh
Sum of electronic and thermal Free Energies -1338.437061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0008 0.5194 0.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7874 -181.6792 -170.6776 -7.8967 0.0031 -0.0706

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