GENERAL INFO

Title: 000289155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O6
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: -1374.78513384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3356 -0.7516 -0.0104 6.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4206 -198.0218 -165.9976 0.8289 0.1171 0.1836

JOB |

Energies

Energy Value Units
SCF Done: -1374.78506886 Eh
Zero-point correction 0.442979 Eh
Thermal correction to Energy 0.468506 Eh
Thermal correction to Enthalpy 0.469450 Eh
Thermal correction to Gibbs Free Energy 0.387727 Eh
Sum of electronic and zero-point Energies -1374.342090 Eh
Sum of electronic and thermal Energies -1374.316563 Eh
Sum of electronic and thermal Enthalpies -1374.315619 Eh
Sum of electronic and thermal Free Energies -1374.397342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3229 0.8508 0.0095 6.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6325 -198.0501 -166.0119 0.8994 0.2187 0.6659

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