GENERAL INFO

Title: 000170500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102425
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: -1339.83282972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -4.0596 -6.0471 7.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4419 -159.3036 -199.6180 -0.0188 0.0434 -16.5784

JOB |

Energies

Energy Value Units
SCF Done: -1339.83282458 Eh
Zero-point correction 0.457339 Eh
Thermal correction to Energy 0.486667 Eh
Thermal correction to Enthalpy 0.487611 Eh
Thermal correction to Gibbs Free Energy 0.396973 Eh
Sum of electronic and zero-point Energies -1339.375485 Eh
Sum of electronic and thermal Energies -1339.346158 Eh
Sum of electronic and thermal Enthalpies -1339.345214 Eh
Sum of electronic and thermal Free Energies -1339.435852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.1457 -5.9883 7.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4416 -161.0919 -198.5320 0.0055 0.0895 -17.8824

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