GENERAL INFO

Title: 000211210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O4
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: -1278.67377977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5554 -2.2839 1.5574 3.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0194 -170.3355 -159.4798 13.3156 -3.2625 0.7585

JOB |

Energies

Energy Value Units
SCF Done: -1278.67372410 Eh
Zero-point correction 0.426822 Eh
Thermal correction to Energy 0.454573 Eh
Thermal correction to Enthalpy 0.455517 Eh
Thermal correction to Gibbs Free Energy 0.364990 Eh
Sum of electronic and zero-point Energies -1278.246902 Eh
Sum of electronic and thermal Energies -1278.219151 Eh
Sum of electronic and thermal Enthalpies -1278.218207 Eh
Sum of electronic and thermal Free Energies -1278.308735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6489 2.4615 1.1336 3.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3866 -171.3501 -159.6526 11.6995 0.6999 0.9600

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