GENERAL INFO

Title: 000056463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 3
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: -1225.59472678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 0.2985 -1.5721 1.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8496 -170.1812 -166.5910 9.1618 3.6928 -2.6480

JOB |

Energies

Energy Value Units
SCF Done: -1225.59471866 Eh
Zero-point correction 0.443154 Eh
Thermal correction to Energy 0.468077 Eh
Thermal correction to Enthalpy 0.469021 Eh
Thermal correction to Gibbs Free Energy 0.387138 Eh
Sum of electronic and zero-point Energies -1225.151565 Eh
Sum of electronic and thermal Energies -1225.126642 Eh
Sum of electronic and thermal Enthalpies -1225.125698 Eh
Sum of electronic and thermal Free Energies -1225.207581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 1.3599 0.8402 1.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6405 -164.9816 -171.9100 -4.1126 8.5911 1.2382

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