GENERAL INFO

Title: 000093668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 6 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: -1482.15854568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5213 -15.4138 2.7115 16.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6285 -248.5852 -232.6774 18.1738 30.7604 -48.1556

JOB |

Energies

Energy Value Units
SCF Done: -1482.15868419 Eh
Zero-point correction 0.449593 Eh
Thermal correction to Energy 0.482207 Eh
Thermal correction to Enthalpy 0.483151 Eh
Thermal correction to Gibbs Free Energy 0.380405 Eh
Sum of electronic and zero-point Energies -1481.709091 Eh
Sum of electronic and thermal Energies -1481.676477 Eh
Sum of electronic and thermal Enthalpies -1481.675533 Eh
Sum of electronic and thermal Free Energies -1481.778279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5477 -13.1208 -7.3747 16.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3742 -238.8918 -199.1511 -20.1170 38.5206 9.9180

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