GENERAL INFO

Title: 000153241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4 O 6
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: -1559.24753259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9909 -7.5626 -1.2059 8.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8655 -173.6709 -204.8371 -10.1112 -0.0503 16.8015

JOB |

Energies

Energy Value Units
SCF Done: -1559.24764006 Eh
Zero-point correction 0.443879 Eh
Thermal correction to Energy 0.474347 Eh
Thermal correction to Enthalpy 0.475291 Eh
Thermal correction to Gibbs Free Energy 0.378024 Eh
Sum of electronic and zero-point Energies -1558.803761 Eh
Sum of electronic and thermal Energies -1558.773293 Eh
Sum of electronic and thermal Enthalpies -1558.772349 Eh
Sum of electronic and thermal Free Energies -1558.869616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4080 -6.8057 1.3629 8.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3890 -166.9151 -205.4982 5.2166 3.4575 -14.4675

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