GENERAL INFO

Title: 000112368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 5 O 1
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: -1314.93892326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1140 3.1091 -0.2559 5.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3695 -182.7306 -189.0136 -17.3143 1.9703 -0.5107

JOB |

Energies

Energy Value Units
SCF Done: -1314.93897861 Eh
Zero-point correction 0.451221 Eh
Thermal correction to Energy 0.478010 Eh
Thermal correction to Enthalpy 0.478954 Eh
Thermal correction to Gibbs Free Energy 0.393176 Eh
Sum of electronic and zero-point Energies -1314.487758 Eh
Sum of electronic and thermal Energies -1314.460969 Eh
Sum of electronic and thermal Enthalpies -1314.460025 Eh
Sum of electronic and thermal Free Energies -1314.545803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2268 -2.9638 0.0827 5.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9098 -183.7186 -189.0528 14.2603 -0.7246 -0.2662

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