GENERAL INFO

Title: 000288173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N4O
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: -1298.82579343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 -5.5174 -2.7408 6.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1693 -147.7681 -185.8439 4.7916 9.8874 13.1424

JOB |

Energies

Energy Value Units
SCF Done: -1298.82575732 Eh
Zero-point correction 0.458898 Eh
Thermal correction to Energy 0.487604 Eh
Thermal correction to Enthalpy 0.488549 Eh
Thermal correction to Gibbs Free Energy 0.396440 Eh
Sum of electronic and zero-point Energies -1298.366859 Eh
Sum of electronic and thermal Energies -1298.338153 Eh
Sum of electronic and thermal Enthalpies -1298.337209 Eh
Sum of electronic and thermal Free Energies -1298.429318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0100 -6.0105 -1.0188 6.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2505 -143.9798 -189.5017 5.1582 8.7319 0.5389

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