GENERAL INFO

Title: 000289257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N2O3
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: -1339.81255233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1523 3.3888 -4.5393 6.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0305 -188.0981 -185.8004 8.2505 15.5505 7.0250

JOB |

Energies

Energy Value Units
SCF Done: -1339.81258410 Eh
Zero-point correction 0.464900 Eh
Thermal correction to Energy 0.490342 Eh
Thermal correction to Enthalpy 0.491286 Eh
Thermal correction to Gibbs Free Energy 0.407848 Eh
Sum of electronic and zero-point Energies -1339.347684 Eh
Sum of electronic and thermal Energies -1339.322242 Eh
Sum of electronic and thermal Enthalpies -1339.321298 Eh
Sum of electronic and thermal Free Energies -1339.404736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1922 3.2308 4.6258 6.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8497 -187.0443 -185.8709 -8.9822 15.3009 -7.2600

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