GENERAL INFO

Title: 000266650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O2
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: -1226.54365804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0443 2.9482 0.0219 2.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5371 -171.1481 -153.8434 -0.0472 12.7135 -0.1585

JOB |

Energies

Energy Value Units
SCF Done: -1226.54366636 Eh
Zero-point correction 0.450413 Eh
Thermal correction to Energy 0.475028 Eh
Thermal correction to Enthalpy 0.475972 Eh
Thermal correction to Gibbs Free Energy 0.392073 Eh
Sum of electronic and zero-point Energies -1226.093253 Eh
Sum of electronic and thermal Energies -1226.068639 Eh
Sum of electronic and thermal Enthalpies -1226.067695 Eh
Sum of electronic and thermal Free Energies -1226.151593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0407 -2.9480 -0.0417 2.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8984 -170.8964 -154.4852 0.1217 -12.8393 -0.2550

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