GENERAL INFO

Title: 000109589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.14747184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 -5.8225 3.6591 7.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6913 -173.0068 -157.2376 2.9400 -10.1735 -4.7146

JOB |

Energies

Energy Value Units
SCF Done: -1245.14743134 Eh
Zero-point correction 0.480057 Eh
Thermal correction to Energy 0.508298 Eh
Thermal correction to Enthalpy 0.509242 Eh
Thermal correction to Gibbs Free Energy 0.418137 Eh
Sum of electronic and zero-point Energies -1244.667374 Eh
Sum of electronic and thermal Energies -1244.639133 Eh
Sum of electronic and thermal Enthalpies -1244.638189 Eh
Sum of electronic and thermal Free Energies -1244.729294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5358 -6.3216 1.5245 7.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7309 -158.5026 -170.7617 -14.7952 -2.8719 7.9263

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