GENERAL INFO

Title: 000171506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 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: -1415.98292103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0216 7.3798 1.3196 7.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7010 -202.1057 -181.9919 -2.3700 9.5853 7.4220

JOB |

Energies

Energy Value Units
SCF Done: -1415.98291261 Eh
Zero-point correction 0.481269 Eh
Thermal correction to Energy 0.511589 Eh
Thermal correction to Enthalpy 0.512533 Eh
Thermal correction to Gibbs Free Energy 0.416781 Eh
Sum of electronic and zero-point Energies -1415.501644 Eh
Sum of electronic and thermal Energies -1415.471324 Eh
Sum of electronic and thermal Enthalpies -1415.470379 Eh
Sum of electronic and thermal Free Energies -1415.566131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 7.5382 -0.0306 7.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2638 -197.6019 -185.3547 -4.1418 8.4830 -9.6549

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