GENERAL INFO

Title: 000065655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 O 5
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: -1412.77819186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0680 2.7271 4.0958 6.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0543 -177.9584 -176.9622 10.9611 -8.8668 3.4224

JOB |

Energies

Energy Value Units
SCF Done: -1412.77821310 Eh
Zero-point correction 0.429703 Eh
Thermal correction to Energy 0.459397 Eh
Thermal correction to Enthalpy 0.460341 Eh
Thermal correction to Gibbs Free Energy 0.364090 Eh
Sum of electronic and zero-point Energies -1412.348510 Eh
Sum of electronic and thermal Energies -1412.318816 Eh
Sum of electronic and thermal Enthalpies -1412.317872 Eh
Sum of electronic and thermal Free Energies -1412.414123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7362 1.0415 -4.1532 6.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0110 -187.5074 -176.5254 -14.0611 -6.4205 -6.1962

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