GENERAL INFO

Title: 000209530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.32453088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9042 0.8067 1.3316 1.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5191 -153.0869 -154.4323 1.4267 -2.6828 -0.8526

JOB |

Energies

Energy Value Units
SCF Done: -1097.32450814 Eh
Zero-point correction 0.453069 Eh
Thermal correction to Energy 0.476751 Eh
Thermal correction to Enthalpy 0.477696 Eh
Thermal correction to Gibbs Free Energy 0.397738 Eh
Sum of electronic and zero-point Energies -1096.871439 Eh
Sum of electronic and thermal Energies -1096.847757 Eh
Sum of electronic and thermal Enthalpies -1096.846813 Eh
Sum of electronic and thermal Free Energies -1096.926770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8456 -0.9003 1.3105 1.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5722 -153.2138 -154.4287 1.1349 2.6985 1.1474

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