GENERAL INFO

Title: 000261339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30N2O4
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: -1341.19063701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4914 0.5045 2.6388 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6885 -163.4621 -170.3112 14.6504 8.9186 -6.1585

JOB |

Energies

Energy Value Units
SCF Done: -1341.19062207 Eh
Zero-point correction 0.496077 Eh
Thermal correction to Energy 0.525013 Eh
Thermal correction to Enthalpy 0.525957 Eh
Thermal correction to Gibbs Free Energy 0.432419 Eh
Sum of electronic and zero-point Energies -1340.694545 Eh
Sum of electronic and thermal Energies -1340.665610 Eh
Sum of electronic and thermal Enthalpies -1340.664665 Eh
Sum of electronic and thermal Free Energies -1340.758203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7915 0.0478 -2.4953 3.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1923 -159.2805 -176.0059 -9.8201 -13.6445 -3.9420

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