GENERAL INFO

Title: 000257748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O4
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: -1224.55146278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0921 0.0052 -7.6498 7.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3521 -154.3108 -139.3366 -15.7984 0.0920 -0.1710

JOB |

Energies

Energy Value Units
SCF Done: -1224.55145069 Eh
Zero-point correction 0.429663 Eh
Thermal correction to Energy 0.457719 Eh
Thermal correction to Enthalpy 0.458663 Eh
Thermal correction to Gibbs Free Energy 0.366836 Eh
Sum of electronic and zero-point Energies -1224.121788 Eh
Sum of electronic and thermal Energies -1224.093732 Eh
Sum of electronic and thermal Enthalpies -1224.092787 Eh
Sum of electronic and thermal Free Energies -1224.184615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -7.6498 -0.0061 7.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9481 -139.0473 -159.7213 0.0095 10.0781 -0.0050

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