GENERAL INFO

Title: 000269833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O2
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: -1263.51545148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0045 2.1536 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9663 -168.0985 -180.5262 17.3702 -0.0396 -0.0422

JOB |

Energies

Energy Value Units
SCF Done: -1263.51543165 Eh
Zero-point correction 0.436341 Eh
Thermal correction to Energy 0.461626 Eh
Thermal correction to Enthalpy 0.462570 Eh
Thermal correction to Gibbs Free Energy 0.377611 Eh
Sum of electronic and zero-point Energies -1263.079091 Eh
Sum of electronic and thermal Energies -1263.053806 Eh
Sum of electronic and thermal Enthalpies -1263.052862 Eh
Sum of electronic and thermal Free Energies -1263.137821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -0.0003 2.1537 2.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3280 -167.7362 -180.7342 17.7194 0.0042 0.0164

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