GENERAL INFO

Title: 000096229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4 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: -1258.62598692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -0.0006 -3.8975 3.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5411 -154.7982 -172.9840 -21.7310 0.0024 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1258.62598184 Eh
Zero-point correction 0.423964 Eh
Thermal correction to Energy 0.451100 Eh
Thermal correction to Enthalpy 0.452044 Eh
Thermal correction to Gibbs Free Energy 0.365403 Eh
Sum of electronic and zero-point Energies -1258.202018 Eh
Sum of electronic and thermal Energies -1258.174882 Eh
Sum of electronic and thermal Enthalpies -1258.173938 Eh
Sum of electronic and thermal Free Energies -1258.260579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 0.0007 -3.8974 3.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9154 -154.4240 -172.5537 -21.7644 -0.0018 0.0007

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