GENERAL INFO

Title: 000231868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139732
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: -1261.11298023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 6.6388 -0.0002 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3359 -168.7617 -178.0488 -0.0001 11.3624 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1261.11298095 Eh
Zero-point correction 0.390196 Eh
Thermal correction to Energy 0.414913 Eh
Thermal correction to Enthalpy 0.415857 Eh
Thermal correction to Gibbs Free Energy 0.331703 Eh
Sum of electronic and zero-point Energies -1260.722785 Eh
Sum of electronic and thermal Energies -1260.698068 Eh
Sum of electronic and thermal Enthalpies -1260.697124 Eh
Sum of electronic and thermal Free Energies -1260.781278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.6388 0.0001 6.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4086 -168.6922 -177.9760 0.0002 11.5897 -0.0002

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