GENERAL INFO

Title: 000180181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 3
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: -1339.76209216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2598 -0.8009 -3.7585 5.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3430 -174.7602 -188.8074 -1.5673 2.3374 -3.1206

JOB |

Energies

Energy Value Units
SCF Done: -1339.76203405 Eh
Zero-point correction 0.455581 Eh
Thermal correction to Energy 0.485058 Eh
Thermal correction to Enthalpy 0.486002 Eh
Thermal correction to Gibbs Free Energy 0.388495 Eh
Sum of electronic and zero-point Energies -1339.306454 Eh
Sum of electronic and thermal Energies -1339.276976 Eh
Sum of electronic and thermal Enthalpies -1339.276032 Eh
Sum of electronic and thermal Free Energies -1339.373539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3469 1.0831 -4.3254 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5638 -172.4308 -190.0994 -4.1650 2.0124 0.8992

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