GENERAL INFO

Title: 000047824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 2
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: -1264.67755661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1920 1.2360 2.0523 3.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4199 -170.0116 -167.5665 -11.6509 2.4608 6.5894

JOB |

Energies

Energy Value Units
SCF Done: -1264.67751088 Eh
Zero-point correction 0.455241 Eh
Thermal correction to Energy 0.482454 Eh
Thermal correction to Enthalpy 0.483398 Eh
Thermal correction to Gibbs Free Energy 0.391747 Eh
Sum of electronic and zero-point Energies -1264.222270 Eh
Sum of electronic and thermal Energies -1264.195057 Eh
Sum of electronic and thermal Enthalpies -1264.194113 Eh
Sum of electronic and thermal Free Energies -1264.285764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0535 1.8680 1.6838 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3026 -165.3407 -170.8797 -7.5134 6.3709 5.9356

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