GENERAL INFO

Title: 000297908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O6
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: -1449.87918700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4777 -1.2994 2.3240 4.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7579 -179.1857 -180.3766 -3.8125 -8.2771 6.3352

JOB |

Energies

Energy Value Units
SCF Done: -1449.87925041 Eh
Zero-point correction 0.430137 Eh
Thermal correction to Energy 0.460068 Eh
Thermal correction to Enthalpy 0.461012 Eh
Thermal correction to Gibbs Free Energy 0.365788 Eh
Sum of electronic and zero-point Energies -1449.449113 Eh
Sum of electronic and thermal Energies -1449.419183 Eh
Sum of electronic and thermal Enthalpies -1449.418238 Eh
Sum of electronic and thermal Free Energies -1449.513463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5247 -0.9922 2.4027 4.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7464 -177.6277 -181.8170 -4.1857 -7.9254 6.1061

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