GENERAL INFO

Title: 000162344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 2 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: -1154.23324238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3055 1.0747 -0.1983 1.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4015 -135.0427 -167.6579 12.1889 -5.0145 -2.3063

JOB |

Energies

Energy Value Units
SCF Done: -1154.23324788 Eh
Zero-point correction 0.500142 Eh
Thermal correction to Energy 0.527081 Eh
Thermal correction to Enthalpy 0.528026 Eh
Thermal correction to Gibbs Free Energy 0.444979 Eh
Sum of electronic and zero-point Energies -1153.733106 Eh
Sum of electronic and thermal Energies -1153.706166 Eh
Sum of electronic and thermal Enthalpies -1153.705222 Eh
Sum of electronic and thermal Free Energies -1153.788268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5847 0.7649 0.1778 0.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8083 -135.4415 -167.9218 11.0648 2.3336 -0.2768

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