GENERAL INFO

Title: 000259169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2O2
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: -1340.72007207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0006 1.5685 1.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9818 -189.4854 -177.6977 -9.8368 -0.0005 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1340.72007832 Eh
Zero-point correction 0.469733 Eh
Thermal correction to Energy 0.495894 Eh
Thermal correction to Enthalpy 0.496838 Eh
Thermal correction to Gibbs Free Energy 0.410126 Eh
Sum of electronic and zero-point Energies -1340.250346 Eh
Sum of electronic and thermal Energies -1340.224185 Eh
Sum of electronic and thermal Enthalpies -1340.223240 Eh
Sum of electronic and thermal Free Energies -1340.309952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.5685 0.0046 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3414 -177.9167 -189.1247 -0.0297 -10.4785 -0.0286

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