GENERAL INFO

Title: 000254595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157239
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: -1340.71432966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4941 -1.7814 1.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7119 -183.4749 -181.0855 0.0004 0.0002 -7.7137

JOB |

Energies

Energy Value Units
SCF Done: -1340.71437142 Eh
Zero-point correction 0.470190 Eh
Thermal correction to Energy 0.496319 Eh
Thermal correction to Enthalpy 0.497263 Eh
Thermal correction to Gibbs Free Energy 0.411155 Eh
Sum of electronic and zero-point Energies -1340.244182 Eh
Sum of electronic and thermal Energies -1340.218053 Eh
Sum of electronic and thermal Enthalpies -1340.217109 Eh
Sum of electronic and thermal Free Energies -1340.303216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3778 -1.8096 1.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7130 -182.4314 -182.2818 0.0000 0.0000 7.7520

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