GENERAL INFO

Title: 000115421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 4
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: -1341.18926449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2487 2.7184 -2.6148 3.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6462 -182.7085 -168.6897 -17.2055 16.5694 8.1621

JOB |

Energies

Energy Value Units
SCF Done: -1341.18909799 Eh
Zero-point correction 0.494857 Eh
Thermal correction to Energy 0.524007 Eh
Thermal correction to Enthalpy 0.524951 Eh
Thermal correction to Gibbs Free Energy 0.429995 Eh
Sum of electronic and zero-point Energies -1340.694241 Eh
Sum of electronic and thermal Energies -1340.665091 Eh
Sum of electronic and thermal Enthalpies -1340.664147 Eh
Sum of electronic and thermal Free Energies -1340.759103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 2.7212 -2.6175 3.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1733 -179.5510 -171.4122 -14.2886 19.8571 7.6004

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