GENERAL INFO

Title: 000259576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O6
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: -1452.29833566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1378 -1.3533 0.9591 1.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7719 -186.6821 -180.0314 -14.5165 2.2982 2.9103

JOB |

Energies

Energy Value Units
SCF Done: -1452.29826790 Eh
Zero-point correction 0.474515 Eh
Thermal correction to Energy 0.506465 Eh
Thermal correction to Enthalpy 0.507409 Eh
Thermal correction to Gibbs Free Energy 0.404410 Eh
Sum of electronic and zero-point Energies -1451.823753 Eh
Sum of electronic and thermal Energies -1451.791803 Eh
Sum of electronic and thermal Enthalpies -1451.790859 Eh
Sum of electronic and thermal Free Energies -1451.893857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1376 -1.5131 -0.6810 1.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7135 -186.5240 -178.9215 15.5801 -2.9603 -2.2128

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