GENERAL INFO

Title: 000145955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 5 O 2
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: -1313.97162901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3220 -0.2548 2.3722 3.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6457 -189.7548 -174.5739 -39.3749 10.3760 -4.5059

JOB |

Energies

Energy Value Units
SCF Done: -1313.97162842 Eh
Zero-point correction 0.442301 Eh
Thermal correction to Energy 0.470021 Eh
Thermal correction to Enthalpy 0.470965 Eh
Thermal correction to Gibbs Free Energy 0.377889 Eh
Sum of electronic and zero-point Energies -1313.529327 Eh
Sum of electronic and thermal Energies -1313.501607 Eh
Sum of electronic and thermal Enthalpies -1313.500663 Eh
Sum of electronic and thermal Free Energies -1313.593739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3502 -0.5022 -2.3054 3.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7180 -189.8346 -175.4838 40.1631 6.5844 6.1980

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