GENERAL INFO

Title: 000276850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N4O4
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: -1524.11429519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -17.5006 0.0165 17.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2642 -219.5494 -205.2016 0.0191 -5.4829 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -1524.11429240 Eh
Zero-point correction 0.468946 Eh
Thermal correction to Energy 0.501942 Eh
Thermal correction to Enthalpy 0.502886 Eh
Thermal correction to Gibbs Free Energy 0.398302 Eh
Sum of electronic and zero-point Energies -1523.645346 Eh
Sum of electronic and thermal Energies -1523.612350 Eh
Sum of electronic and thermal Enthalpies -1523.611406 Eh
Sum of electronic and thermal Free Energies -1523.715990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -17.5008 -0.0003 17.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0008 -216.6225 -205.4626 -0.0006 -1.2314 -0.0056

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