GENERAL INFO

Title: 000129492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 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: -1371.98744248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2952 -5.2242 -3.9930 11.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3063 -188.2523 -177.0988 30.9933 -10.6584 0.2132

JOB |

Energies

Energy Value Units
SCF Done: -1371.98732151 Eh
Zero-point correction 0.453019 Eh
Thermal correction to Energy 0.480305 Eh
Thermal correction to Enthalpy 0.481249 Eh
Thermal correction to Gibbs Free Energy 0.391781 Eh
Sum of electronic and zero-point Energies -1371.534302 Eh
Sum of electronic and thermal Energies -1371.507016 Eh
Sum of electronic and thermal Enthalpies -1371.506072 Eh
Sum of electronic and thermal Free Energies -1371.595541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4409 4.5039 4.4969 11.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2720 -185.2956 -177.2151 -30.9640 6.3801 -1.2971

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