GENERAL INFO

Title: 000149650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 3 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: -1319.90706729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1183 2.3694 3.6912 7.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0942 -166.4355 -184.8530 -8.3887 27.3645 5.4863

JOB |

Energies

Energy Value Units
SCF Done: -1319.90701259 Eh
Zero-point correction 0.472333 Eh
Thermal correction to Energy 0.500684 Eh
Thermal correction to Enthalpy 0.501628 Eh
Thermal correction to Gibbs Free Energy 0.408394 Eh
Sum of electronic and zero-point Energies -1319.434680 Eh
Sum of electronic and thermal Energies -1319.406329 Eh
Sum of electronic and thermal Enthalpies -1319.405384 Eh
Sum of electronic and thermal Free Energies -1319.498618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3170 0.8699 4.0010 7.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3617 -170.8512 -181.8301 -16.5144 22.5240 9.6470

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