GENERAL INFO

Title: 000126925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 N 5 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: -1502.26879607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5534 2.2669 -1.5341 3.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3027 -174.4595 -202.5937 16.9055 -5.0043 9.8546

JOB |

Energies

Energy Value Units
SCF Done: -1502.26873239 Eh
Zero-point correction 0.458775 Eh
Thermal correction to Energy 0.486983 Eh
Thermal correction to Enthalpy 0.487927 Eh
Thermal correction to Gibbs Free Energy 0.394711 Eh
Sum of electronic and zero-point Energies -1501.809957 Eh
Sum of electronic and thermal Energies -1501.781750 Eh
Sum of electronic and thermal Enthalpies -1501.780805 Eh
Sum of electronic and thermal Free Energies -1501.874021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3003 -0.7943 -2.8431 3.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0437 -180.4077 -200.1263 10.1022 15.4274 12.0588

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