GENERAL INFO

Title: 000153594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1237.61556600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4777 -1.1619 -2.2200 6.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7988 -161.9277 -168.5436 -14.9902 -33.1116 8.5047

JOB |

Energies

Energy Value Units
SCF Done: -1237.61547334 Eh
Zero-point correction 0.417234 Eh
Thermal correction to Energy 0.442995 Eh
Thermal correction to Enthalpy 0.443939 Eh
Thermal correction to Gibbs Free Energy 0.357302 Eh
Sum of electronic and zero-point Energies -1237.198239 Eh
Sum of electronic and thermal Energies -1237.172478 Eh
Sum of electronic and thermal Enthalpies -1237.171534 Eh
Sum of electronic and thermal Free Energies -1237.258172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6969 0.8069 1.6534 6.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.5462 -150.1201 -170.5127 -1.8746 -22.5361 -15.8329

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