GENERAL INFO

Title: 000230516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N2O
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: -1189.44727552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5737 1.5301 0.4540 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9704 -165.8864 -157.2897 0.0020 -5.8387 0.8808

JOB |

Energies

Energy Value Units
SCF Done: -1189.44718211 Eh
Zero-point correction 0.449324 Eh
Thermal correction to Energy 0.475379 Eh
Thermal correction to Enthalpy 0.476323 Eh
Thermal correction to Gibbs Free Energy 0.390879 Eh
Sum of electronic and zero-point Energies -1188.997858 Eh
Sum of electronic and thermal Energies -1188.971803 Eh
Sum of electronic and thermal Enthalpies -1188.970859 Eh
Sum of electronic and thermal Free Energies -1189.056303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7107 -2.0933 -0.3728 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7712 -163.8612 -158.5185 -4.9507 5.6180 -0.7071

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