GENERAL INFO

Title: 000126101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 N 6 O 3
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: -1556.20967568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3148 1.6388 0.9106 1.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4584 -182.0333 -202.8685 -17.6909 7.0994 -4.7649

JOB |

Energies

Energy Value Units
SCF Done: -1556.20973306 Eh
Zero-point correction 0.441373 Eh
Thermal correction to Energy 0.469164 Eh
Thermal correction to Enthalpy 0.470108 Eh
Thermal correction to Gibbs Free Energy 0.382395 Eh
Sum of electronic and zero-point Energies -1555.768360 Eh
Sum of electronic and thermal Energies -1555.740569 Eh
Sum of electronic and thermal Enthalpies -1555.739625 Eh
Sum of electronic and thermal Free Energies -1555.827338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 -1.7332 0.5144 1.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4645 -181.4866 -203.2164 -14.2259 -10.2694 7.0414

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