GENERAL INFO

Title: 000256762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2O2
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: -1261.04265726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.2420 -0.0026 3.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3071 -164.1813 -177.8259 0.0015 2.0709 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1261.04264044 Eh
Zero-point correction 0.389721 Eh
Thermal correction to Energy 0.413575 Eh
Thermal correction to Enthalpy 0.414519 Eh
Thermal correction to Gibbs Free Energy 0.332244 Eh
Sum of electronic and zero-point Energies -1260.652920 Eh
Sum of electronic and thermal Energies -1260.629066 Eh
Sum of electronic and thermal Enthalpies -1260.628122 Eh
Sum of electronic and thermal Free Energies -1260.710396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 3.2420 0.0009 3.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3631 -164.5669 -177.7716 -0.0004 2.2637 0.0039

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